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  • 151. He, Haiying
    et al.
    Scheicher, Ralph H.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Pandey, Ravindra
    Rocha, Alexandre Reily
    Sanvito, Stefano
    Grigoriev, Anton
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Karna, Shashi P.
    Functionalized Nanopore-Embedded Electrodes for Rapid DNA Sequencing2008In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 112, no 10, p. 3456-3459Article in journal (Refereed)
    Abstract [en]

    With the aim of improving nanopore-based DNA sequencing, we explored the effects of functionalizing the embedded gold electrodes with purine and pyrimidine molecules. Hydrogen bonds formed between the molecular probe and target bases stabilize the scanned DNA unit against thermal fluctuations and thus greatly reduce noise in the current signal. The results of our first-principles study indicate that this proposed scheme could allow DNA sequencing with a robust and reliable yield, producing current signals that differ by at least 1 order of magnitude for the different bases.

  • 152. He, Yuhui
    et al.
    Scheicher, Ralph
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Grigoriev, Anton
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Long, Shibing
    Huo, Zongliang
    Liu, Ming
    DNA sequencing with nanopore-embedded bilayer-graphene nanoelectrodes2010In: ICSICT-2010 - 2010 10th IEEE International Conference on Solid-State and Integrated Circuit Technology, Proceedings, p. 1483-1485Article in journal (Refereed)
  • 153. He, Yuhui
    et al.
    Scheicher, Ralph
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Grigoriev, Anton
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Long, Shibing
    Ji, Zhuoyu
    Yu, Zhaoan
    Liu, Ming
    Fast DNA sequencing via transverse differential conductance2010Conference paper (Refereed)
    Abstract [en]

    We propose using characteristic transverse differential conductance for solid-state nanopore-based DNA sequencing and have explored this idea by performing molecular dynamics simulations on the translocation progress of single-stranded DNA molecule through the nanopore, and calculating the associated transverse differential conductance. Our results show that measurement of the transverse differential conductance is suitable to successfully discriminate between the four nucleotide types, and we show that this identification could even withstand electrical noise caused by fluctuations due to changes in the DNA orientation. Our findings demonstrate several compelling advantages of the differential conductance approach, which may lead to important applications in rapid genome sequencing.

  • 154.
    He, Yuhui
    et al.
    Laboratory of Nano-Fabrication and Novel Devices Integrated Technology, Institute of Microelectronics, Chinese Academy of Sciences, Beijing 100029, China.
    Scheicher, Ralph H.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Grigoriev, Anton
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Long, Shibing
    Laboratory of Nano-Fabrication and Novel Devices Integrated, Technology, Institute of Microelectronics, Chinese Academy of Sciences, Beijing 100029, China.
    Huo, ZongLiang
    Laboratory of Nano-Fabrication and Novel Devices Integrated, Technology, Institute of Microelectronics, Chinese Academy of Sciences, Beijing 100029, China.
    Liu, Ming
    Laboratory of Nano-Fabrication and Novel Devices Integrated Technology, Institute of Microelectronics, Chinese Academy of Sciences, Beijing 100029, China.
    Enhanced DNA Sequencing Performance Through Edge-Hydrogenation of Graphene Electrodes2011In: Advanced Functional Materials, ISSN 1616-301X, E-ISSN 1616-3028, Vol. 21, no 14, p. 2674-2679Article in journal (Refereed)
    Abstract [en]

    The use of graphene electrodes with hydrogenated edges for solid-state nanopore-based DNA sequencing is proposed, and molecular dynamics simulations in conjunction with electronic transport calculations are performed to explore the potential merits of this idea. The results of the investigation show that, compared to the unhydrogenated system, edge-hydrogenated graphene electrodes facilitate the temporary formation of H-bonds with suitable atomic sites in the translocating DNA molecule. As a consequence, the average conductivity is drastically raised by about 3 orders of magnitude while exhibiting significantly reduced statistical variance. Furthermore, the effect of the distance between opposing electrodes is investigated and two regimes identified: for narrow electrode separation, the mere hindrance due to the presence of protruding hydrogen atoms in the nanopore is deemed more important, while for wider electrode separation, the formation of H-bonds becomes the dominant effect. Based on these findings, it is concluded that hydrogenation of graphene electrode edges represents a promising approach to reduce the translocation speed of DNA through the nanopore and substantially improve the accuracy of the measurement process for whole-genome sequencing.

  • 155. He, Yuhui
    et al.
    Shao, Lubing
    Scheicher, Ralph
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Grigoriev, Anton
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Long, Shibing
    Ji, Zhuoyu
    Yu, Zhaoan
    Liu, Ming
    Differential conductance as a promising approach for rapid DNA sequencing with nanopore-embedded electrodes2010In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 97, no 4, p. 043701-Article in journal (Refereed)
    Abstract [en]

    We propose an approach for nanopore-based DNA sequencing using characteristic transverse differential conductance. Molecular dynamics and electron transport simulations show that thetransverse differential conductance during the translocation of DNA through the nanopore isdistinguishable enough for the detection of the base sequence and can withstand electrical noisecaused by DNA structure fluctuation. Our findings demonstrate several advantages of the transverseconductance approach, which may lead to important applications in rapid genome sequencing.

  • 156. Heathman, S.
    et al.
    Haire, R. G.
    Le Bihan, T.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Li, S.
    Luo, Wei
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    The unique high-pressure behavior of curiurn probed further using alloys2007In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 444, p. 138-141Article in journal (Refereed)
    Abstract [en]

    The changing role of the 5f electrons across the actinide series has been of prime interest for many years. The remarkable behavior of americium's 5f electrons under pressure was determined experimentally a few years ago and it precipitated a strong interest in the heavy element community. Theoretical treatments of americium's behavior under pressure followed and continue today. Experimental and theoretical findings regarding curium's behavior under pressure have shown that the pressure behavior of curium was not a mirror image of that for americium. Rather, one of the five crystallographic phases observed with curium (versus four for americium) was a unique monoclinic structure whose existence is due to a spin stabilization effect by curium's 5f(7) electronic configuration and its half-filled 5f-shell. We review briefly the behavior of pure curium under pressure but focus on the pressure behaviors of three curium alloys with the intent of comparing them with pure curium. An important experimental finding confirmed by theoretical computations, is that dilution of curium with its near neighbors is sufficient to prevent the formation of the unique C2/c phase that appears in pure Cm metal under pressure. As this unique C2/c phase is very sensitive to having a 5f7 configuration to maximize the magnetic spin polarization, dilution of this state with adjacent actinide neighbors reduces its stability.

  • 157. Heathman, S. K.
    et al.
    Ahuja, Rajeev
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Johansson, Börje
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    A High-Pressure Structure in Curium Linked to Magnetism2005In: Science, Vol. 309, p. 110-Article in journal (Refereed)
  • 158. Heathman, S.
    et al.
    Le Bihan, T.
    Yagoubi, S.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Structural investigation of californium under pressure2013In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 21, p. 214111-Article in journal (Refereed)
    Abstract [en]

    The high-pressure structural behavior of californium has been studied experimentally and theoretically up to 100 GPa. A valence change from divalent to trivalent forms was observed under modest pressure revealing californium to be the only actinide to exhibit more than one metallic valence at near to ambient conditions as is the case for cerium in the lanthanide series. Three metallic valencies and four different crystallographic phases were observed in californium as a function of pressure. High-pressure techniques, synchrotron radiation, and ab initio electronic structure calculations of total energies were used to investigate the material and to determine the role which californium's 5f electrons play in influencing these transitions. The crystallographic structures observed are similar to those found in the preceding actinide elements, curium and americium, with the initially localized 5f states becoming completely delocalized under the influence of high pressure.

  • 159.
    Hjorvarsson, B
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Guo, JH
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Ahuja, R
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Ward, RCC
    Andersson, G
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Eriksson, O
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Wells, MR
    Sathe, C
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Agui, A
    Butorin, SM
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Nordgren, J
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Probing the local electronic structure in the H induced metal-insulator transition of Y1999In: JOURNAL OF PHYSICS-CONDENSED MATTER, Vol. 11, p. L119-Article in journal (Refereed)
    Abstract [en]

    The occupied acid unoccupied valence band states of yttrium (Y) metal, Y dihydride and Y trihydride were measured by soft x-ray emission and absorption spectroscopy. The experiments were complemented by first principles calculations. Both experiments and

  • 160.
    Htoutou, K.
    et al.
    Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unit Associee CNRST URAC 08, Phys Dept,Fac Sci, BP 11201, Meknes, Morocco.;CRMEF, BP 255, Meknes, Morocco..
    Oubelkacem, A.
    Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unit Associee CNRST URAC 08, Phys Dept,Fac Sci, BP 11201, Meknes, Morocco..
    Benhouria, Y.
    Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unit Associee CNRST URAC 08, Phys Dept,Fac Sci, BP 11201, Meknes, Morocco..
    Essaoudi, I.
    Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unit Associee CNRST URAC 08, Phys Dept,Fac Sci, BP 11201, Meknes, Morocco..
    Ainane, Abdelmajid
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unit Associee CNRST URAC 08, Phys Dept,Fac Sci, BP 11201, Meknes, Morocco..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    The Magnetic Properties of the Mixed Ferrimagnetic Ising System with Random Crystal Field2017In: Journal of Superconductivity and Novel Magnetism, ISSN 1557-1939, E-ISSN 1557-1947, Vol. 30, no 5, p. 1247-1256Article in journal (Refereed)
    Abstract [en]

    Using the effective-field theory EFT based on the probability distribution technique, the effect of the random crystal field on the magnetic properties of ferrimagnetic mixed Ising system with both spin-1 and spin-3/2 is investigated. The critical temperature is discussed as function of different strengths of the random crystal field and the exchange interactions. The phase diagrams are calculated numerically for a square lattice and the number of characteristic phenomena, such as the tricritical point are found. Our results are different to that reported in Souza et al. (Physica A 444, 589-600 2016).

  • 161.
    Hu, Shuanglin
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
    Li, Shuyi
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Granqvist, Claes-Göran
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Hermansson, Kersti
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
    Niklasson, Gunnar A.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Scheicher, Ralph H.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Optical properties of Mg-doped VO2: Absorption measurements and hybrid functional calculations2012In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 101, no 20, p. 201902-Article in journal (Refereed)
    Abstract [en]

    Mg-doped VO2 thin films with thermochromic properties were made by reactive DC magnetron co-sputtering onto heated substrates, and spectral absorption was recorded at room temperature in the 0.5 < <(h)over bar>omega < 3.5 eV energy range. Clear evidence was found for a widening of the main band gap from 1.67 to 2.32 eV as the Mg/(V + Mg) atomic ratio went from zero to 0.19, thereby significantly lowering the luminous absorption. This technologically important effect could be reconciled with spin-polarized density functional theory calculations using the Heyd-Scuseria-Ernzerhof [Heyd et al., J. Chem. Phys. 118, 8207 (2003); ibid. 124, 219906 (2006)] hybrid functional. Specifically, the calculated luminous absorptance decreased when the Mg/(V + Mg) ratio was increased from 0.125 to 0.250.

  • 162.
    Huang, L. M.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Silvearv, Fredrik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Araújo, C. Moysés
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science.
    Defect-induced strong ferromagnetism in Cr-doped In2O3 from first-principles theory2010In: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 150, no 13-14, p. 663-665Article in journal (Refereed)
    Abstract [en]

    We demonstrate by means of first-principles calculations that the high Curie temperature observed in Cr-doped In2O3 is mediated by intrinsic p-type defects, namely In vacancies or O interstitials. Charge transfer from Cr 3d states to the hole states formed by these defects makes Cr ions in the mixed valence state, giving rise to a strong ferromagnetic coupling. Calculated formation energies of various defects also show that doping Cr in In2O3 could greatly lower the formation energies of p-type intrinsic defects even in oxygen-deficient growth conditions. These results advance our understanding of the underlying physics of diluted magnetic oxides. (C) 2009 Elsevier Ltd. All rights reserved.

  • 163.
    Huang, L. M.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Vitos, Levente
    Kwon, S. K.
    Johansson, Börje
    Ahuja, Rajeev
    Thermaelastic properties of ramdom alloys from first-principles theory2006In: Phys. Rev. B, Vol. 73, p. 104203-Article in journal (Refereed)
  • 164.
    Huang, L. M.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Århammar, Cecilia
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Araújo, C. Moysés
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Silvearv, Fredrik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Tuning magnetic properties of In2O3 by control of intrinsic defects2010In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 89, no 4, p. 47005-Article in journal (Refereed)
    Abstract [en]

    The electronic structure and magnetic properties of In2O3 with four kinds of intrinsic point defects (O vacancy, In interstitial, O interstitial, and In vacancy) have been theoretically studied using the density functional theory. The defect energy states of the O vacancy and In interstitial are close to the bottom of conduction band and act as shallow donors, while the defect energy states of the In vacancy and O interstitial are just above the top of the valence band and act as shallow acceptors. Without addition of any magnetic ions, all the hole states are completely spin polarized, while the electron states display no spin polarization. This implies that semiconducting In2O3 can display magnetic ordering, purely due to the intrinsic defects. However, the formation energies for neutral p-type defects are too high to be thermodynamically stable at reasonable temperatures. Nevertheless, it is shown that negative charging can greatly decrease the formation energies of p-type defects, simultaneously removing the local magnetic moments. We conlcude that V-In''' and O-I '' will be the dominant compensating defects as In2O3 is doped with TM ions, such as Sn, Mo, V and Cr. This result is consistent with the general view that the p-type defect is a key feature to mediate ferromagnetic coupling between transition metal ions of dilute concentration in metal oxides. Copyright (C) EPLA, 2010

  • 165.
    Huang, L
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Rosa, A
    Ahuja, Rajeev
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Ferromagentism in (Zn,Cu)O from first principles theory2006In: Phys. Rev. B, Vol. 74, p. 075206-Article in journal (Refereed)
  • 166.
    Huang, L
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Kwon, S K
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Thermo-elastic properties of random alloys from first-principles theory2006In: Phys. Rev. B, Vol. 73, p. 104203-Article in journal (Refereed)
  • 167.
    Huang, Lunmei
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ramzan, Muhammad
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Anomalous temperature dependence of elastic constant c44 in V, Nb, Ta, Pd, and Pt2010In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 71, no 8, p. 1065-1068Article in journal (Refereed)
    Abstract [en]

    The electrochemical reduction processes on stainless-steel substrates from an aqueous electrolyte composed of nitric acid, Bi3+, HTeO2+, SbO+ and H2SeO3 systems were investigated using cyclic voltammetry. The thin films with a stoichiometry of Bi2Te3, Bi0.5Sb1.5Te3 and Bi2Te2.7Se0.3 have been prepared by electrochemical deposition at selected potentials. The structure, composition, and morphology of the films were studied by X-ray diffraction (XRD), environmental scanning electron microscopy (ESEM) and electron microprobe analysis (EMPA). The results showed that the films were single phase with the rhombohedral Bi2Te3 structure. The morphology and growth orientation of the films were dependent on the deposition potentials.

  • 168.
    Huang, Lunmei
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Rosa, A.L.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Ferromagnetism in Cu-doped ZnO from first-principles theory2006In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 7, p. 075206-Article in journal (Refereed)
    Abstract [en]

    Using the first-principles method based on the density functional theory, we have studied the electronic structure and the ferromagnetic stability in Cu-doped ZnO. The system shows the half-metallic ground state and the high ferromagnetic stability for all the calculated Cu concentrations within the generalized gradient approximation (GGA). The delocalized holes induced by O 2p and Cu 3d hybridization are found to be very efficient to mediate the ferromagnetic exchange interaction. While going beyond the GGA, the ferromagnetic stability as a function of the Coulomb correlation U shows a sudden decrease when U=3 eV where the system becomes an insulating ground state. By doping the p-type or n-type defects, the holes can be increased or compensated. The n-type defect, such as O vacancy, Zn interstitial, or H interstitial decreases the ferromagnetic stability, while the p-type defect, such as Zn vacancy, increases the ferromagnetic stability. By keeping the system to be the metallic ground state, the defect of the Zn vacancy could retain the high ferromagnetic stability of the system even in the case of U.

  • 169.
    Huang, Lunmei
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Skorodumova, Natalia
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Belonoshko, Anatoly
    Johansson, Börje
    Ahuja, Rajeev
    Carbon in iron phases under high pressure2005In: Geophysical Research Letters, Vol. 32Article in journal (Refereed)
    Abstract [en]

    The influence of carbon impurities on the properties of iron phases (bcc, hcp, dhcp, fcc) has been studied using the first-principles projector augmented-wave (PAW) method for a wide pressure range. It is shown that the presence of ~6 at. % of interstitial carbon has a little effect on the calculated structural sequence of the iron phases under high pressure. The bcc → hcp transition both for pure iron and iron containing carbon takes place around 9 GPa. According to the enthalpies comparison, the solubility of carbon into the iron solid is decreased by high pressure. The coexistence of iron carbide (Fe3C) + pure hcp Fe is most stable phase at high pressure compared with other phases. Based on the analysis of the pressure-density dependences for Fe3C and hcp Fe, we suggest that there might be some fraction of iron carbide present in the core.

  • 170.
    Hussain, T.
    et al.
    Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia;Univ Queensland, Ctr Theoret & Computat Mol Sci, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia.
    Vovusha, H.
    KAUST, Phys Sci & Engn Div PSE, Thuwal 239556900, Saudi Arabia.
    Kaewmaraya, T.
    Khon Kaen Univ, Integrated Nanotechnol Res Ctr, Dept Phys, Khon Kaen, Thailand.
    Karton, A.
    Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia.
    Amornkitbamrung, V
    Khon Kaen Univ, Integrated Nanotechnol Res Ctr, Dept Phys, Khon Kaen, Thailand.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Graphitic carbon nitride nano sheets functionalized with selected transition metal dopants: an efficient way to store CO22018In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 29, no 41, article id 415502Article in journal (Refereed)
    Abstract [en]

    Proficient capture of carbon dioxide (CO2) is considered to be a backbone for environment protection through countering the climate change caused by mounting carbon content. Here we present a comprehensive mechanism to design novel functional nanostructures capable of capturing a large amount of CO2 efficiently. By means of van der Waals corrected density functional theory calculations, we have studied the structural, electronic and CO2 storage properties of carbon nitride (g-C6N8) nano sheets functionalized with a range of transition metal (TM) dopants ranging from Sc to Zn. The considered TMs bind strongly to the nano sheets with binding energies exceeding their respective cohesive energies, thus abolishing the possibility of metal cluster formation. Uniformly dispersed TMs change the electronic properties of semiconducting g-C6N8 through the transfer of valence charges from the former to the latter. This leaves all the TM dopants with significant positive charges, which are beneficial for CO2 adsorption. We have found that each TM's dopants anchor a maximum of four CO2 molecules with suitable adsorption energies (-0.15 to -1.0 eV) for ambient condition applications. Thus g-C6N8 nano sheets functionalized with selected TMs could serve as an ideal sorbent for CO2 capture.

  • 171.
    Hussain, T.
    et al.
    Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia;Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia.
    Vovusha, Hakkim
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KAUST, Phys Sci & Engn Div PSE, Thuwal 239556900, Saudi Arabia.
    Umer, R.
    Univ Southern Queensland, Ctr Future Mat, Toowoomba, Qld 4350, Australia.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.
    Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers2018In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 456, p. 711-716Article in journal (Refereed)
    Abstract [en]

    The sensing propensities of acetone molecule towards zinc oxide monolayers (ZnO-ML) have been studied by means of density functional theory (DFT) calculations. Our van der Waals induced first principles calculations revealed that pristine ZnO-ML barely binds acetone, which limits its application as acetone sensing materials. However the formation of vacancies and foreign element doping improves acetone binding drastically. Among several defects, divacancy, and metal doping Li, Sc and Ti functionalization on ZnO-ML has been found the most promising ones. Presence of dangling electrons and partial positive charges in case of vacancy-induced and metallized ZnO-ML respectively, is believed to enhance the binding of acetone on the monolayers. The acetone-ZnO binding behavior has been further explained through studying the electronic properties by density of states and charge transfer mechanism though Bader analysis. Thus defected and metallized ZnO-ML could be a promising nano sensor for efficient sensing/capture of acetone.

  • 172.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Chakraborty, Sudip
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Department of Materials and Engineering, Royal Institute of Technology (KTH).
    Metal Functionalized Silicene for Efficient Hydrogen Storage2013In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 14, no 15, p. 3463-3466Article in journal (Refereed)
    Abstract [en]

    First-principles calculations based on density functional theory are used to investigate the electronic structure along with the stability, bonding mechanism, band gap, and charge transfer of metal-functionalized silicene to envisage its hydrogen-storage capacity. Various metal atoms including Li, Na, K, Be, Mg, and Ca are doped into the most stable configuration of silicene. The corresponding binding energies and charge-transfer mechanisms are discussed from the perspective of hydrogen-storage compatibility. The Li and Na metal dopants are found to be ideally suitable, not only for strong metal-to-substrate binding and uniform distribution over the substrate, but also for the high-capacity storage of hydrogen. The stabilities of both Li- and Na-functionalized silicene are also confirmed through molecular dynamics simulations. It is found that both of the alkali metals, Li+ and Na+, can adsorb five hydrogen molecules, attaining reasonably high storage capacities of 7.75 and 6.9 wt%, respectively, with average adsorption energies within the range suitable for practical hydrogen-storage applications.

  • 173.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Chakraborty, Sudip
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    De Sarkar, Abir
    Johansson, Börje
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Enhancement of energy storage capacity of Mg functionalized silicene and silicane under external strain2014In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 105, no 12, p. 123903-Article in journal (Refereed)
    Abstract [en]

    The electronic structure, stability, and hydrogen storage capacity of strain induced Mg functionalized silicene (SiMg) and silicane (SiHMg) monolayers have been studied by means of van der Waals induced first principles calculations. A drastic increase in the binding energy of Mg adatoms on both the monolayers under the biaxial symmetric strain of 10% ensures the uniform distribution of dopants over the substrates. A significant positive charge on each Mg accumulates a maximum of six H-2 molecules with H-2 storage capacity of 8.10% and 7.95% in case of SiMg and SiHMg, respectively. The average adsorption energy for H-2 molecules has been found ideal for practical H-2 storage materials.

  • 174.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Chakraborty, Sudip
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kang, T. W.
    Johansson, Borje
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    BC3 Sheet Functionalized with Lithium-Rich Species Emerging as a Reversible Hydrogen Storage Material2015In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 16, no 3, p. 634-639Article in journal (Refereed)
    Abstract [en]

    The decoration of a BC3 monolayer with the polylithiated molecules CLi4 and OLi2 has been extensively investigated to study the hydrogen-storage efficiency of the materials by first principles electronic structure calculations. The binding energies of both lithiated species with the BC3 substrate are much higher than their respective cohesive energies, which confirms the stability of the doped systems. A significant positive charge on the Li atom in each of the dopants facilitates the adsorption of multiple H-2 molecules under the influence of electrostatic and van der Waals interactions. We observe a high H-2-storage capacity of 11.88 and 8.70 wt% for the BC3-CLi4 and BC3-OLi2 systems, respectively, making them promising candidates as efficient energy-storage systems.

  • 175.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    De Sarkar, Abir
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Strain induced lithium functionalized graphane as a high capacity hydrogen storage material2012In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 101, no 10, p. 103907-Article in journal (Refereed)
    Abstract [en]

    Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane have been investigated by state-of-the-art first principles density functional theory. Molecular dynamics simulations have confirmed the stability of Li on graphane sheet when it is subject to 10% of tensile strain. Under biaxial asymmetric strain, the binding energy of Li of graphane (CH) sheet increases by 52% with respect to its bulk's cohesive energy. With 25% doping concentration of Li on CH sheet, the gravimetric density of hydrogen storage is found to reach up to 12.12wt. %. The adsorption energies of H-2 are found to be within the range of practical H-2 storage applications. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4751249]

  • 176.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    De Sarkar, Abir
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Maark, Tuhina Adit
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sun, Weiwei
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Strain and doping effects on the energetics of hydrogen desorption from the MgH2 (001) surface2013In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 101, no 2, p. 27006-Article in journal (Refereed)
    Abstract [en]

    On the basis of first-principles calculations we have systematically investigated the energetics of hydrogen desorption from the MgH2 (001) surface. Based on total energy and electronic structure calculations, two modes namely strain and doping of selected dopants (Al, Si, Ti) and the combined effect of both on the dehydrogenation energies (Delta H) of MgH2 (001) systems have been analyzed. The maximum improvement in Delta H has been obtained with the combined effect of doping and strain. Among all the dopants, Al gives the lowest value of Delta H when the system Al-MgH2 is subjected to a 7.5% biaxial symmetric strain whereas the Si-MgH2 systems show the least improvement in Delta H. The doping of Ti on MgH2 (001) is also very beneficial even without strain. The reduction in Delta H is caused by the charge localization on the metal atoms, destabilization and the weakening of metal-hydrogen bonds.

  • 177.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Islam, Muhammed Shafiqul
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Rao, G. S.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Panigrahi, Puspamitra
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Gupta, D.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Hydrogen storage properties of light metal adatoms (Li, Na) decorated fluorographene monolayer2015In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 26, no 27, article id 275401Article in journal (Refereed)
    Abstract [en]

    Owing to its high energy density, the potential of hydrogen (H-2) as an energy carrier has been immense, however its storage remains a big obstacle and calls for an efficient storage medium. By means of density functional theory (DFT) in spin polarized generalized gradient approximation (GGA), we have investigated the structural, electronic and hydrogen storage properties of a light alkali metal (Li, Na) functionalized fluorographene monolayer (FG). Metal adatoms bind to the FG with significantly high binding energy, much higher than their cohesive energies, which helps to achieve a uniform distribution of metal adatoms on the monolayer and consequently ensure reversibility. Due to a difference of electronegativities, each metal adatom transfers a substantial amount of its charge to the FG monolayer and attains a partial positive state, which facilitates the adsorption of multiple H-2 molecules around the adatoms by electrostatic as well as van der Waals interactions. To get a better description of H-2 adsorption energies with metal-doped systems, we have also performed calculations using van der Waals corrections. For both the functionalized systems, the results indicate a reasonably high H-2 storage capacity with H2 adsorption energies falling into the range for the practical applications.

  • 178.
    Hussain, Tanveer
    et al.
    Univ Queensland, Ctr Theoret & Computat Mol Sci, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia..
    Kaewmaraya, Thanayut
    Univ Paris 11, Inst Elect Fondamentale, UMR 8622, F-91405 Orsay, France.;Khon Kaen Univ, Fac Sci, Dept Phys, Khon Kaen 40002, Thailand..
    Chakraborty, Sudip
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Royal Inst Technol KTH, Appl Mat Phys, Dept Mat & Engn, S-10044 Stockholm, Sweden..
    Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases2016In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 44, p. 25256-25262Article in journal (Refereed)
    Abstract [en]

    Structural, electronic, and gas-sensing properties of pure, defected, and substituted silicene monolayer have been studied using first-principles calculations based on density functional theory. The spin-polarized calculations with van der Waals effect taken into consideration have revealed that the pristine silicene sheet rarely adsorbs the CO2, H2S, and SO2 gas molecules, which restricts the gas-sensing application of this 2D material. However, inducing vacancy defect in silicene drastically changes the electronic properties, and as a consequence it also improves the binding of exposed gas molecules significantly. Our Bader charge analysis reveals that a considerable amount of charge is being transferred from the defected silicene to the gases, resulting in binding energy improvement between silicene and the gas molecules. The change in binding energies has further been explained by plotting density of states. In addition to the vacancy defects, we have also considered the substitution of Al, B, N, and S in silicene. We found that the sensing propensity of silicene is more sensitive to the vacancy defect, as compared with the impurities.

  • 179.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kaewmaraya, Thanayut
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Chakraborty, Sudip
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Department of Materials and Engineering, Royal Institute of Technology (KTH).
    Functionalization of hydrogenated silicene with alkali and alkaline earth metals for efficient hydrogen storage2013In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, no 43, p. 18900-18905Article in journal (Refereed)
    Abstract [en]

    First principles density functional theory has been employed to investigate the electronic structure along with the stability, bonding mechanism, band gap and charge transfer of metal functionalized hydrogenated silicene (SiH), or silicane, in order to envisage the hydrogen storage capacity. Various metal adatoms including Li, Na, K, Be, Mg and Ca have been doped on the most stable chair like configuration of silicane. The corresponding binding energies and charge transfer mechanism have been discussed from the perspective of H-2 storage ability. The Li and Na metal adatoms have been found to be ideally suitable not only for their strong metal to substrate binding and uniform distribution over the substrate but also for their high capacity for storage of hydrogen. The stability of both Li and Na functionalized SiH has also been confirmed by MD simulations. It was found that both Li+ and Na+ adsorbed four H-2 molecules attaining reasonably high storage capacities of 6.30 wt% and 5.40 wt% respectively with average adsorption energies lying within the range suitable for practical H-2 storage applications, in contrast with alkaline earth metals.

  • 180.
    Hussain, Tanveer
    et al.
    Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Australia.
    Kaewmaraya, Thanayut
    Khon Kaen Univ, Dept Phys, Integrated Nanotechnol Res Ctr, Khon Kaen, Thailand; Nanotec KKU Ctr Excellence Adv Nanomat Energy Pro, Khon Kaen, Thailand.
    Chakraborty, Sudip
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Vovusha, Hakkim
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. King Abdullah Univ Sci & Technol, Phys Sci & Engn Div PSE, Thuwal, Saudi Arabia.
    Amornkitbamrung, Vittaya
    Khon Kaen Univ, Dept Phys, Integrated Nanotechnol Res Ctr, Khon Kaen, Thailand; Nanotec KKU Ctr Excellence Adv Nanomat Energy Pro, Khon Kaen, Thailand.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, Stockholm, Sweden.
    Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure2018In: ACS SENSORS, ISSN 2379-3694, Vol. 3, no 4, p. 867-874Article in journal (Refereed)
    Abstract [en]

    Efficient sensing of sulfur containing toxic gases like H2S and SO2 is of the utmost importance due to the adverse effects of these noxious gases. Absence of an efficient 2D-based nanosensor capable of anchoring H2S and SO2 with feasible binding and an apparent variation in electronic properties upon the exposure of gas molecules has motivated us to explore the promise of a germanene nanosheet (Ge-NS) for this purpose. In the present study, we have performed a comprehensive computational investigation by means of DFT-based first-principles calculations to envisage the structural, electronic, and gas sensing properties of pristine, defected, and metal substituted Ge-NSs. Our initial screening has revealed that although interaction of SO2 with pristine Ge-NSs is within the desirable range, H2S binding however falls below the required values to guarantee an effective sensing. To improve the binding characteristics, we have considered the interactions between H2S and SO2 with defected and metal substituted Ge-NS. The systematic removals of Ge atoms from a reasonably large super cell lead to monovacancy, divacancies, and trivacancies in Ge-NS. Similarly, different transition metals like As, Co, Cu, Fe, Ga, Ge, Ni, and Zn have been substituted into the monolayer to realize substituted Ge-NS. Our van der Waals corrected DFT calculations have concluded that the vacancy and substitution defects not only improve the binding characteristics but also enhance the sensing propensity of both H2S and SO2. The total and projected density of states show significant variations in electronic properties of pristine and defected Ge-NSs before and after the exposure to the gases, which are essential in constituting a signal to be detected by the external circuit of the sensor. We strongly believe that our present work would not only advance the knowledge towards the application of Ge-NS-based sensing but also provide motivation for the synthesis of such efficient nanosensor for H2S and SO2 based on Ge monolayer.

  • 181.
    Hussain, Tanveer
    et al.
    Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia..
    Kaewmaraya, Thanayut
    Khon Kaen Univ, Dept Phys, Integrated Nanotechnol Res Ctr, Khon Kaen, Thailand..
    Khan, Mehwish
    Univ Vet & Anim Sci, Dept Pharmacol & Toxicol, Lahore 55000, Pakistan..
    Chakraborty, Sudip
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Islam, Muhammad Shafiq
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Amornkitbamrung, Vittaya
    Khon Kaen Univ, Dept Phys, Integrated Nanotechnol Res Ctr, Khon Kaen, Thailand.;Nanotec KKU Ctr Excellence Adv Nanomat Energy Pro, Khon Kaen, Thailand..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Improved sensing characteristics of methane over ZnO nano sheets upon implanting defects and foreign atoms substitution2017In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 28, no 41, article id 415502Article in journal (Refereed)
    Abstract [en]

    Thanks to the growing interests of metal oxide sensors in environmental and industrial uses, this study presents the sensing mechanism of methane gas (CH4) on recently synthesized two-dimensional form of ZnO, ZnO nano sheets (ZnO-NS). The adsorption energy of CH4 on pristine ZnO-NS, calculated by means of van derWaals corrected first-principles calculations, is found to be insufficient restricting its application as an efficient nano sensor. However, the creation of (O/Zn) vacancies and the substitution of foreign dopants into ZnO-NS considerably intensify the binding energy of CH4. Through a comprehensive energetic analysis, it is observed that among all the substituents, boron (B), sulphur (S) and gallium (Ga) improves the binding of CH4 to 2.75, 6.1 and 7.5 times respectively than its values on pristine ZnO-NS. In addition to the CH4 binding energies falling ideally between physisorption and chemisorption range, a prominent variation in the electronic properties before and after CH4 exposure indicates the promise of substituted Zn-NS as a useful nano sensors.

  • 182.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Maark, Tuhina Adit
    Chakraborty, Sudip
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Improvement in Hydrogen Desorption from - and -MgH2 upon Transition-Metal Doping2015In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 16, no 12, p. 2557-2561Article in journal (Refereed)
    Abstract [en]

    A thorough study of the structural, electronic, and hydrogen-desorption properties of - and -MgH2 phases substituted by selected transition metals (TMs) is performed through first-principles calculations based on density functional theory (DFT). The TMs considered herein include Sc, V, Fe, Co, Ni, Cu, Y, Zr, and Nb, which substitute for Mg at a doping concentration of 3.125% in both the hydrides. This insertion of TMs causes a variation in the cell volumes of - and -MgH2. The majority of the TM dopants decrease the lattice constants, with Ni resulting in the largest reduction. From the formation-energy calculations, it is predicted that except for Cu and Ni, the mixing of all the selected TM dopants with the MgH2 phases is exothermic. The selected TMs also influence the stability of both - and -MgH2 and cause destabilization by weakening the MgH bonds. Our results show that doping with certain TMs can facilitate desorption of hydrogen from - and -MgH2 at much lower temperatures than from their pure forms. The hydrogen adsorption strengths are also studied by density-of-states analysis.

  • 183.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Maark, Tuhina Adit
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    De Sarkar, Abir
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material2012In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 101, no 24, p. 243902-Article in journal (Refereed)
    Abstract [en]

    Hydrogen storage capacity, stability, bonding mechanism, and the electronic structure ofpolylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of firstprinciple DFT. Molecular dynamics have confirmed the stability, while Bader charge analysisdescribes the bonding mechanism of OLi2 with CH. The binding energy of OLi2on CH sheet hasbeen found to be large enough to ensure its uniform distribution without any clustering. It has beenfound that each OLi2 unit can adsorb up to six H2 molecules resulting into a storage capacity of12.90 wt. % with adsorption energies within the range of practical H2storage application.

  • 184.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Maark, Tuhina Adit
    Pathak, Biswarup
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations2013In: AIP Advances, ISSN 2158-3226, E-ISSN 2158-3226, Vol. 3, no 10, p. 102117-Article in journal (Refereed)
    Abstract [en]

    This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs) by means of hybrid density functional theory (PBE0). On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM's. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies. 

  • 185.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Panigrahi, Puspamitra
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Enriching physisorption of H2S and NH3 gases on a graphane sheet by doping with Li adatoms2014In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 16, no 17, p. 8100-8105Article in journal (Refereed)
    Abstract [en]

    We have used density functional theory to investigate the adsorption efficiency of a hydrogenated graphene (graphane) sheet for H2S and NH3 gases. We find that neither the pristine graphane sheet nor the sheet defected by removing a few surface H atoms have sufficient affinity for either H2S or NH3 gas molecules. However, a graphane sheet doped with Li adatoms shows a strong sensing affinity for both the mentioned gas molecules. We have calculated the absorption energies with one [referred to as half coverage] molecule and two molecules [referred to as full coverage] for both gases with the Li-doped graphane sheet. We find that for both the gases, the calculated absorption energies are adequate enough to decide that the Li-doped graphane sheet is suitable for sensing H2S and NH3 gases. The Li-doped sheet shows a higher affinity for the NH3 gas compared to the H2S gas molecules due to a stronger Li(s)-N(p) hybridization compared to that of Li(s)-S(p). However, while going from the half coverage effect to the full coverage effect, the calculated binding energies show a decreasing trend for both the gases. The calculated work function of the Li-doped graphane sheet decreases while bringing the gas molecules within its vicinity, which explains the affinity of the sheet towards both the gas molecules.

  • 186.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Panigrahi, Puspamitra
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sensing propensity of a defected graphane sheet towards CO, H2O and NO22014In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 25, no 32, p. 325501-Article in journal (Refereed)
    Abstract [en]

    We have used density functional theory to investigate the sensing property of a hydrogenated graphene sheet (graphane) towards CO, H2O and NO2 gas molecules. Though the pristine graphane sheet is found not to have sufficient affinity towards the mentioned gas molecules, the defected sheet (removing few surface H atoms) has a strong affinity towards the gas molecules. While CO and H2O are found to be weakly physisorbed, the NO2 molecules are found to be strongly chemi-sorbed to the defected graphane sheet. With NO2, the N(p) and O(p) states are found to have strong hybridization with the most active C(p) states which lie at the defected site of the graphane sheet. While increasing the coverage effect of the mentioned gas molecules toward the defected sheet, the adsorption energies do not change significantly. At the same time, the work function of the defected graphane sheet shows an increasing trend while adsorbed with CO, H2O and NO2 gas molecules, opening up the possibilities for a future gas sensor.

  • 187.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Pathak, Biswarup
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Maark, Tuhina Adit
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Araujo, Carlos Moyses
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Scheicher, Ralph H.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ab initio study of lithium-doped graphane for hydrogen storage2011In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 96, no 2, p. 27013-Article in journal (Refereed)
    Abstract [en]

    Based on the first-principle density functional calculations we predict that Li-doped graphane (prehydrogenated graphene) can be a potential candidate for hydrogen storage. The calculated Li-binding energy on graphane is significantly higher than the Li bulk's cohesive energy ruling out any possibility of cluster formations in the Li-doped graphane. Our study shows that even with very low concentration (5.56%) of Li doping, the Li-graphane sheet can achieve a reasonable hydrogen storage capacity of 3.23 wt.%. The van der Waals corrected H(2) binding energies fall within the range of 0.12-0.29 eV, suitable for practical H(2) storage applications. 

  • 188.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Pathak, Biswarup
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Maark, Tuhina Adit
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ramzan, Muhammad
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Functionalization of graphane with alkali and alkaline-earth metals: An insulator-to-metallic transition2012In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 99, no 4, p. 47004-Article in journal (Refereed)
    Abstract [en]

    In view of interest in functionalized carbon nanostructures due to their potential applications in nanotechnology and nanoelectronics, we have performed a systematic and thorough density functional theory (DFT) study on the interaction of the elements in the first two groups of the periodic table with graphane (hydrogenated graphene) sheet. GGA approximation as employed in DFT has been used to study in detail the binding configuration, bond length, charge transfer and band gap of each of these adatoms doped graphane (CH) systems. To have a better understanding of the adatoms-CH interaction, different doping concentrations varying from 3.125% to 50% have been considered. A certain trend in binding strength, bond length and charge transfer has been found in the case of both alkali metal and alkaline-earth metal adatoms. In the case of alkali-metal adatoms at the low doping concentration of 3.125%, semiconductor behavior was found, whereas at doping higher than this the compound showed metallic behavior. In contrast, alkaline-earth metal-doped CH exhibited metallic behavior at all the doping concentrations. Copyright (C) EPLA, 2012

  • 189.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Pathak, Biswarup
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ramzan, Muhammad
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Maark, Tuhina Adit
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Calcium doped graphane as a hydrogen storage material2012In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 100, no 18, p. 183902-Article in journal (Refereed)
    Abstract [en]

    On the basis of first principle density functional theory, we have studied the stability, electronic structure, and hydrogen storage capacity of a monolayer calcium doped graphane (CHCa). The stability of CHCa was further investigated using the ab initio molecular dynamics study. The binding energy of Ca on graphane sheet was found to be higher than its bulk cohesive energy, which indicates the stability of CHCa. It was observed that with a doping concentration of 11.11% of Ca on graphane sheet, a reasonably good H-2 storage capacity of 6 wt. % could be attained. The adsorption energies of H-2 were found to be 0.1 eV, within the range of practical H-2 storage applications.

  • 190.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sarkar, Abir De
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Department of Physics, Central University of Rajasthan,.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Department of Materials and Engineering, Royal Institute of Technology (KTH).
    Functionalization of hydrogenated graphene by polylithiated species for efficient hydrogen storage2014In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 39, no 6, p. 2560-2566Article in journal (Refereed)
    Abstract [en]

    The hydrogen (H-2) storage capacity of defected graphane (CH) functionalized by polylithiated species CLi3 and CLi4 has been investigated by means of first-principles DFT calculations. The stability and electronic structures of these potential H-2 storage materials have also been studied. The binding of these lithium rich species (CLi3, CLi4) to the CH sheet has been found to be strong enough to avoid clustering. The nature of bonding in C-Li and C-C has been revealed by Bader charge analysis. It has been found that when both sides of CH sheet are functionalized by polylithiated species, a storage capacity of more than 13 wt % can be achieved with adsorption energies of H-2 in the range of 0.25 eV-0.35 eV, which is suitable for an efficient H-2 storage.

  • 191.
    Hussain, Tanveer
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Sarkar, Abir De
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kang, Tae Won
    Dongguk University.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Department of Materials and Engineering, Royal Institute of Technology (KTH).
    Hexagonal Boron Nitride Sheet Decorated by Polylithiated Species for Efficient and Reversible Hydrogen Storage2013In: Science of Advanced Materials, ISSN 1947-2935, Vol. 5, no 12, p. 1960-1966Article in journal (Refereed)
    Abstract [en]

     In the quest for promising hydrogen storage materials, we have performed first principles calculations on CLi3  and OLi2  decorated hexagonal boron nitride (h -BN), sheet. The strong binding of the polylithiated species to pristine and doped BN sheet and the large distance between these functionalized species ensure their uniform distribution over the sheet without being clustered. MD simulations have also confirmed the stabilities of both functionalized systems. Bader analysis and density of states reveals the bonding nature in the systems. A reasonably high H2  storage capacity with the adsorption energies within the desired window suggests that these systems hold promise as efficient H2  storage mediums.

  • 192.
    Hussain, Tanveer
    et al.
    Univ Queensland, Ctr Theoret & Computat Mol Sci, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia..
    Vovusha, Hakkim
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KAUST, Phys Sci & Engn Div PSE, Thuwal 239556900, Saudi Arabia.
    Kaewmaraya, Thanayut
    Khon Kaen Univ, Integrated Nanotechnol Res Ctr, Dept Phys, Khon Kaen, Thailand..
    Amornkitbamrung, Vittaya
    Khon Kaen Univ, Integrated Nanotechnol Res Ctr, Dept Phys, Khon Kaen, Thailand.;Nanotec KKU Ctr Excellence Adv Nanomat Energy Pro, Khon Kaen, Thailand..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Appl Mat Phys, Dept Mat & Engn, S-10044 Stockholm, Sweden..
    Adsorption characteristics of DNA nucleobases, aromatic amino acids and heterocyclic molecules on silicene and germanene monolayers2018In: Sensors and actuators. B, Chemical, ISSN 0925-4005, E-ISSN 1873-3077, Vol. 255, p. 2713-2720Article in journal (Refereed)
    Abstract [en]

    Binding of DNA/RNA nucleobases, aromatic amino acids and heterocyclic molecules on two-dimensional silicene and germanene sheets have been investigated for the application of sensing of biomolecules using first principle density functional theory calculations. Binding energy range for nucleobases, amino acids and heterocyclic molecules with both the sheets have been found to be (0.43-1.16 eV), (0.70-1.58 eV) and (0.22-0.96 eV) respectively, which along with the binding distances show that these molecules bind to both sheets by physisorption and chemisorption process. The exchange of electric charges between the monolayers and the incident molecules has been examined by means of Bader charge analysis. It has been observed that the introduction of DNA/RNA nucleobases, aromatic amino acids and heterocyclic molecules alters the electronic properties of both silicene and germanene nano sheets as studied by plotting the total (TDOS) and partial (PDOS) density of states. The DOS plots reveal the variation in the band gaps of both silicene and germanene caused by the introduction of studied molecules. Based on the obtained results we suggest that both silicene and germanene monolayers in their pristine form could be useful for sensing of biomolecules.

  • 193. Hwang, J.
    et al.
    Park, C.
    Choi, K.
    Cha, M. -H
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Kim, D. W.
    Kim, D. O.
    Sagong, K.
    Joung, U. G.
    Jeong, H.
    Ihm, J.
    Hydrogen storage enhancement via transition metal decoration on metal organic frameworks: A first-principles study2012In: Nano, ISSN 1793-2920, Vol. 7, no 6, p. 1250044-Article in journal (Refereed)
    Abstract [en]

    We investigate the hydrogen storage capacity of the light transition metal (TM)-decorated metal organic frameworks (MOFs) by performing ab initio density functional theory calculations. We find that among all the light TM elements, divalent Ti and Fe are suitable for decorating MOFs to enhance the hydrogen uptake, considering the H2 binding energy on the TM atom and the reversibly usable number of H2 molecules attached to the metal site. In general, the magnetization of metal atoms undergoes a high-spin to low-spin state transition when H2 molecules are adsorbed, which helps to stabilize the system energetically. By analyzing the projected density of states on each TM atom, it is shown that the d-level shift induced by the ligand field of the adsorbed H2 molecules contributes substantially to the H 2 binding strength. We also study the stability of selected TM-decorated nanostructures against the attack of foreign molecules by examining the energetics of those contaminating molecules around the metal sites.

  • 194. Isaev, E V
    et al.
    Ahuja, Rajeev
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Johansson, Börje
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Abrikosov, Igor
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Anomalously enhanced superconductivity and ab initio lattice dynamics in transition metal carbides and nitrides2005In: Physical Review B, Vol. 72, p. 064515-Article in journal (Refereed)
  • 195.
    Isaev, Eyvaz I.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Simak, S. I.
    Abrikosov, I. A.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Vekilov, Yu. Kh.
    Katsnelson, M. I.
    Lichtenstein, A. I.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study2007In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 101, no 12, p. 123519-Article, review/survey (Refereed)
    Abstract [en]

    Lattice dynamics of body-centered cubic (bcc) V-b-VIb group transition metals (TM), and B1-type monocarbides and mononitrides of IIIb-VIb transition metals are studied by means of first-principles density functional perturbation theory, ultra soft pseudopotentials, and generalized gradient approximation to the exchange-correlation functional. Ground state parameters of transition metals and their compounds are correctly reproduced with the generated ultrasoft pseudopotentials. The calculated phonon spectra of the bcc metals are in excellent agreement with results of inelastic neutron scattering experiments. We show that the superconductivity of transition metal carbides (TMC) and transition metal nitrides (TMN) is related to peculiarities of the phonon spectra, and the anomalies of the spectra are connected to the number of valence electrons in crystals. The calculated electron-phonon interaction constants for TM, TMC, and TMN are in excellent agreement with experimentally determined values. Phonon spectra for a number of monocarbides and mononitrides of transition metals within the cubic NaCl- and hexagonal WC-type structures are predicted. Ideal stoichiometric B1 crystals of ScC, YC, and VC are predicted to be dynamically stable and superconducting materials. We also conclude that YN is a semiconductor.

  • 196.
    Isaev, Eyvaz I.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
    Skorodumova, Natalia V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
    Vekilov, Yuri K.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
    Dynamical stability of Fe-H in the Earth's mantle and core regions2007In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 104, no 22, p. 9168-9171Article in journal (Refereed)
    Abstract [en]

    The core extends from the depth of 2,900 km to the center of the Earth and is composed mainly of an iron-rich alloy with nickel, with 10% of the mass comprised of lighter elements like hydrogen, but the exact composition is uncertain. We present a quantum mechanical first-principles study of the dynamical stability of FeH phases and their phonon densities of states at high pressure. Our free-energy calculations reveal a phonon-driven stabilization of dhcp FeH at low pressures, thus resolving the present contradiction between experimental observations and theoretical predictions. Calculations reveal a complex phase diagram for FeH under pressure with a dhcp -> hcp -> fcc sequence of structural transitions.

  • 197.
    Islam, Muhammed Shafiqul
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Hussain, Tanveer
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.;Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia..
    Rao, G. S.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Panigrahi, P.
    Hindustan Univ, Clean Energy & Nano Convergence Ctr, Madras, Tamil Nadu, India..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden..
    Augmenting the sensing aptitude of hydrogenated graphene by crafting with defects and dopants2016In: Sensors and actuators. B, Chemical, ISSN 0925-4005, E-ISSN 1873-3077, Vol. 228, p. 317-321Article in journal (Refereed)
    Abstract [en]

    Density functional theory (DFT) level calculations were performed to study the interaction of hydrogenated graphene (CH) monolayer towards methane (CH4) gas molecules. The structural, electronic and gas sensing properties of pure, defected and light metal-doped CH monolayer were investigated. For the pristine CH, the estimated binding energy of CH4 fell short of the desired physisorption range and limit its gas sensing application at ambient conditions. However, upon crafting defects on pure CH layer by introducing hydrogen vacancies, a sharp increase in adsorption energies were observed when the CH4 molecules approached the defected sites of CH. Further, the effect of metal doping was studied by uniformly distributing light metal adatoms on CH monolayer which significantly enhanced the CH4 adsorption. To have better accuracy in calculating adsorption energies, we have incorporated van der Waals type corrections to our calculations for these weakly interacting systems.

  • 198.
    Jafri, Hassan M.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Löfås, Henrik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jonas, Fransson
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Blom, Tobias
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Grigoriev, Anton
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Wallner, Andreas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry, Physical Organic Chemistry.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ottosson, Henrik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Physical Organic Chemistry.
    Leifer, Klaus
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Identification of vibrational signatures from short chains of interlinked molecule-nanoparticle junctions obtained by inelastic electron tunnelling spectroscopy2013In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 5, no 11, p. 4673-4677Article in journal (Refereed)
    Abstract [en]

    Short chains containing a series of metal- molecule-nanoparticle nanojunctions are a nano-materials system with the potential to give electrical signatures close to those from single molecule experiments while enabling to build portable devices on a chip. Inelastic electron tunnelling spectroscopy (IETS) measurements provide one of the most characteristic electrical signals of single and few molecules. In interlinked molecule-nanoparticle (NP) chains containing of typically 5-7 molecules in a chain, the spectrum is expected to be a superposition of the vibrational signature of individual molecules. We have established a stable and reproducible molecule-AuNP multi-junction by placing few 1,8-octanedithiol (ODT) molecules into a versatile and portable nanoparticle-nanoelectrode platform and measured for the first time vibrational molecular signatures complex and coupled few-molecule-NP junctions. From quantum transport calculations, we model the IETS spectra and identify vibrational modes as well as the number of molecules contributing to the electron transport in the measured spectra.

  • 199.
    Jafri, S. Hassan M.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Experimental Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Blom, Tobias
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Experimental Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Leifer, Klaus
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Experimental Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Strömme, Maria
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Löfås, Henrik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Grigoriev, Anton
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Welch, Ken
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Assessment of a nanoparticle bridge platform for molecular electronics measurements2010In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 21, no 43, p. 435204-Article in journal (Refereed)
    Abstract [en]

    A combination of electron beam lithography, photolithography and focused ion beam milling was used to create a nanogap platform, which was bridged by gold nanoparticles in order to make electrical measurements and assess the platform under ambient conditions. Non-functionalized electrodes were tested to determine the intrinsic response of the platform and it was found that creating devices in ambient conditions requires careful cleaning and awareness of the contributions contaminants may make to measurements. The platform was then used to make measurements on octanethiol (OT) and biphenyldithiol (BPDT) molecules by functionalizing the nanoelectrodes with the molecules prior to bridging the nanogap with nanoparticles. Measurements on OT show that it is possible to make measurements on relatively small numbers of molecules, but that a large variation in response can be expected when one of the metal–molecule junctions is physisorbed, which was partially explained by attachment of OT molecules to different sites on the surface of the Au electrode using a density functional theory calculation. On the other hand, when dealing with BPDT, high yields for device creation are very difficult to achieve under ambient conditions. Significant hysteresis in the IV curves of BPDT was also observed, which was attributed primarily to voltage induced changes at the interface between the molecule and the metal.

  • 200.
    Jafri, S. Hassan M.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences. Department of Electrical Engineering, Mirpur University of Science and Technology, Pakistan.
    Löfås, Henrik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden..
    Blom, Tobias
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Wallner, Andreas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Grigoriev, Anton
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ottosson, Henrik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC. Uppsala Univ, Dept Chem BMC, SE-75123 Uppsala, Sweden..
    Leifer, Klaus
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Nano-fabrication of molecular electronic junctions by targeted modification of metal-molecule bonds2015In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 5, article id 14431Article in journal (Refereed)
    Abstract [en]

    Reproducibility, stability and the coupling between electrical and molecular properties are central challenges in the field of molecular electronics. The field not only needs devices that fulfill these criteria but they also need to be up-scalable to application size. In this work, few-molecule based electronics devices with reproducible electrical characteristics are demonstrated. Our previously reported 5 nm gold nanoparticles (AuNP) coated with omega-triphenylmethyl (trityl) protected 1,8-octanedithiol molecules are trapped in between sub-20 nm gap spacing gold nanoelectrodes forming AuNP-molecule network. When the trityl groups are removed, reproducible devices and stable Au-thiol junctions are established on both ends of the alkane segment. The resistance of more than 50 devices is reduced by orders of magnitude as well as a reduction of the spread in the resistance histogram is observed. By density functional theory calculations the orders of magnitude decrease in resistance can be explained and supported by TEM observations thus indicating that the resistance changes and strongly improved resistance spread are related to the establishment of reproducible and stable metal-molecule bonds. The same experimental sequence is carried out using 1,6-hexanedithiol functionalized AuNPs. The average resistances as a function of molecular length, demonstrated herein, are comparable to the one found in single molecule devices.

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