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  • 1.
    Banerjee, Amitava
    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.
    Jena, Naresh K.
    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.
    Scrupulous Probing of Bifunctional Catalytic Activity of Borophene Monolayer: Mapping Reaction Coordinate with Charge Transfer2018In: ACS Applied Energy Materials, ISSN 2574-0962, Vol. 1, no 8, p. 3571-3576Article in journal (Refereed)
    Abstract [en]

    We have envisaged the hydrogen evolution and oxygen evolution reactions (HER and OER) on two-dimensional (2D) noble metal free borophene monolayer based on first-principles electronic structure calculations. We have investigated the effect of Ti functionalization on borophene monolayer from the perspective of HER and OER activities enhancement. We have probed the activities based on the reaction coordinate, which is conceptually related to the adsorption free energies of the intermediates of HER and OER, as well as from the vibrational frequency analysis with the corresponding charge transfer mechanism between the surface and the adsorbate. Ti-functionalized borophene has emerged as a promising material for HER and OER mechanisms. We believe that our probing method, based on reaction coordinate coupled with vibrational analysis that has been validated by the charge transfer mechanism, would certainly become as a robust prediction route for HER and OER mechanisms in coming days.

    Keywords: borophene; hydrogen evolution reaction; oxygen evolution reaction; reaction coordinate; vibrational frequency

  • 2.
    De Adhikari, Amrita
    et al.
    IIT ISM Dhanbad, Dept Appl Chem, Dhanbad 826004, Jharkhand, India..
    Oraon, Ramesh
    IIT ISM Dhanbad, Dept Appl Chem, Dhanbad 826004, Jharkhand, India..
    Tiwari, Santosh Kumar
    IIT ISM Dhanbad, Dept Appl Chem, Dhanbad 826004, Jharkhand, India..
    Jena, Naresh K.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Lee, Joong Hee
    Chonbuk Natl Univ, Dept BIN Fus Technol, Jeonju 571756, Jeonbuk, South Korea.;Chonbuk Natl Univ, Dept Polymer & Nano Sci & Technol, Jeonju 571756, Jeonbuk, South Korea..
    Kim, Nam Hoon
    Chonbuk Natl Univ, Dept BIN Fus Technol, Jeonju 571756, Jeonbuk, South Korea.;Chonbuk Natl Univ, Dept Polymer & Nano Sci & Technol, Jeonju 571756, Jeonbuk, South Korea..
    Nayak, Ganesh Chandra
    IIT ISM Dhanbad, Dept Appl Chem, Dhanbad 826004, Jharkhand, India..
    Polyaniline-Stabilized Intertwined Network-like Ferrocene/Graphene Nanoarchitecture for Supercapacitor Application2017In: Chemistry - An Asian Journal, ISSN 1861-4728, E-ISSN 1861-471X, Vol. 12, no 8, p. 900-909Article in journal (Refereed)
    Abstract [en]

    The present work highlights the effective H-p interaction between metallocenes ( ferrocene; Fc) and graphene and their stabilization in the presence of polyaniline ( PANI) through pi-pi interactions. The PANI-stabilized Fc@ graphene nanocomposite ( FcGA) resembled an intertwined network-like morphology with high surface area and porosity, which could make it a potential candidate for energy-storage applications. The relative interactions between the components were assessed through theoretical ( DFT) calculations. The specific capacitance calculated from galvanostatic charging/discharging indicated that the PANI-stabilized ter-nary nanocomposite exhibited a maximum specific capacitance of 960 Fg(-) at an energy density of 85 WhKg(-1) and a current density of 1 Ag-. Furthermore, electrochemical impedance spectroscopy (EIS) analysis confirmed the low internal resistance of the as-prepared nanocomposites, which showed improved charge-transfer properties of graphene after incorporation of Fc and stabilization with PANI. Additionally, all electrodes were found to be stable up to 5000 cycles with a specific capacitance retention of 86%, thus demonstrating the good reversibility and durability of the electrode material.

  • 3.
    Gond, Ritambhara
    et al.
    Indian Inst Sci, Bangalore .
    Meena, Sher Singh
    Bhabha Atom Res Ctr, Bombay .
    Yusuf, S. M.
    Bhabha Atom Res Ctr, Bombay .
    Shukla, Vivekanand
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jena, Naresh K.
    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.
    Okada, Shigeto
    Kyushu Univ, Japan.
    Barpanda, Prabeer
    Indian Inst Sci, Bangalore.
    Enabling the Electrochemical Activity in Sodium Iron Metaphosphate [NaFe(PO3)(3)] Sodium Battery Insertion Material: Structural and Electrochemical Insights2017In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 56, no 10, p. 5918-5929Article in journal (Refereed)
    Abstract [en]

    Sodium-ion batteries are widely pursued as an economic alternative to lithium-ion battery technology, where Fe- and Mn-based compounds are particularly attractive owing to their elemental abundance. Pursuing phosphate-based polyanionic chemistry, recently solid-state prepared NaFe(PO3)(3) metaphosphate was unveiled as a novel potential sodium insertion material, although it was found to be electrochemically inactive. In the current work, employing energy-savvy solution combustion synthesis, NaFe2+(PO3)(3) was produced from low-cost Fe3+ precursors. Owing to the formation of nanoscale carbon-coated product, electrochemical activity was enabled in NaFe(PO3)(3) for the first time. In congruence with the first principles density functional theory (DFT) calculations, an Fe3+/Fe2+ redox activity centered at 2.8 V (vs Na/Na+) was observed. Further, the solid-solution metaphosphate family Na(Fe1-xMnx)(PO3)(3) (x = 0-1) was prepared for the first time. Their structure and distribution of transition metals (TM = Fe/Mn) was analyzed with synchrotron diffraction, X-ray photoelectron spectroscopy, and Mossbauer spectroscopy. Synergizing experimental and computational tools, NaFe(PO3)(3) metaphosphate is presented as an electrochemically active sodium insertion host material.

  • 4.
    Jena, Naresh K.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Araujo, Rafael Barros Neves de
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Shukla, Vivekanand
    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. Royal Inst Technol KTH.
    Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries2017In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 9, no 19, p. 16148-16158Article in journal (Refereed)
    Abstract [en]

    Borophene, single atomic-layer sheet of boron (Science 2015, 350, 1513), is a rather new entrant into the burgeoning class of 2D materials. Borophene exhibits anisotropic metallic properties whereas its hydrogenated counterpart borophane is reported to be a gapless Dirac material lying on the same bench with the celebrated graphene. Interestingly, this transition of borophane also rendered stability to it considering the fact that borophene was synthesized under ultrahigh vacuum conditions on a metallic (Ag) substrate. On the basis of first-principles density functional theory computations, we have investigated the possibilities of borophane as a potential Li/Na-ion battery anode material. We obtained a binding energy of -2.58 (-1.08 eV) eV for Li (Na)-adatom on borophane and Bader charge analysis revealed that Li(Na) atom exists in Li+(Na+) state. Further, on binding with Li/Na, borophane exhibited metallic properties as evidenced by the electronic band structure. We found that diffusion pathways for Li/Na on the borophane surface are anisotropic with x direction being the favorable one with a barrier of 0.27 and 0.09 eV, respectively. While assessing the Li-ion anode performance, we estimated that the maximum Li content is Li0.445B2H2, which gives rises to a material with a maximum theoretical specific capacity of 504 mAh/g together with an average voltage of 0.43 V versus Li/Li+. Likewise, for Na-ion the maximum theoretical capacity and average voltage were estimated to be 504 mAh/g and 0.03 V versus Na/Na+, respectively. These findings unambiguously suggest that borophane can be a potential addition to the map of Li and Na-ion anode materials and can rival some of the recently reported 2D materials including graphene.

  • 5.
    Ji, Cheng
    et al.
    Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China.;Carnegie Inst Sci, Geophys Lab, High Pressure Collaborat Access Team, Argonne, IL 60439 USA..
    Goncharov, Alexander F.
    Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA.;Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China..
    Shukla, Vivekanand
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jena, Naresh K.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Popov, Dmitry
    Carnegie Inst Sci, Geophys Lab, High Pressure Collaborat Access Team, Argonne, IL 60439 USA..
    Li, Bing
    Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China.;Florida Int Univ, Dept Mech & Mat Engn, Ctr Study Matter Extreme Condit, Miami, FL 33199 USA.;Carnegie Inst Sci, Geophys Lab, High Pressure Synerget Consortium, Argonne, IL 60439 USA..
    Wang, Junyue
    Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China.;Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA..
    Meng, Yue
    Carnegie Inst Sci, Geophys Lab, High Pressure Collaborat Access Team, Argonne, IL 60439 USA..
    Prakapenka, Vitali B.
    Univ Chicago, Ctr Adv Radiat Sources, Argonne, IL 60439 USA..
    Smith, Jesse S.
    Carnegie Inst Sci, Geophys Lab, High Pressure Collaborat Access Team, Argonne, IL 60439 USA..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Yang, Wenge
    Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China.;Carnegie Inst Sci, Geophys Lab, High Pressure Synerget Consortium, Argonne, IL 60439 USA..
    Mao, Ho-Kwang
    Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China.;Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA..
    Stability of Ar(H2)2 to 358 GPa2017In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 114, no 14, p. 3596-3600Article in journal (Refereed)
    Abstract [en]

    "Chemical precompression" through introducing impurity atoms into hydrogen has been proposed as a method to facilitate metallization of hydrogen under external pressure. Here we selected Ar(H-2)(2), a hydrogen-rich compound with molecular hydrogen, to explore the effect of "doping" on the intermolecular interaction of H-2 molecules and metallization at ultrahigh pressure. Ar(H-2)(2) was studied experimentally by synchrotron X-ray diffraction to 265 GPa, by Raman and optical absorption spectroscopy to 358 GPa, and theoretically using the density-functional theory. Our measurements of the optical bandgap and the vibron frequency show that Ar(H-2)(2) retains 2-eV bandgap and H-2 molecular units up to 358 GPa. This is attributed to reduced intermolecular interactions between H-2 molecules in Ar(H-2)(2) compared with that in solid H-2. A splitting of the molecular vibron mode above 216 GPa suggests an orientational ordering transition, which is not accompanied by a change in lattice symmetry. The experimental and theoretical equations of state of Ar(H-2)(2) provide direct insight into the structure and bonding of this hydrogen-rich system, suggesting a negative chemical pressure on H-2 molecules brought about by doping of Ar.

  • 6.
    Philippe, Bertrand
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Jacobsson, T. Jesper
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry. École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
    Correa-Baena, Juan-Pablo
    École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland; Massachusetts Institute of Technology, Cambridge, USA .
    Jena, Naresh K.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Banerjee, Amitava
    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.
    Cappel, Ute B.
    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, Materials Theory.
    Hagfeldt, Anders
    École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
    Odelius, Michael
    Stockholm University, Stockholm, Sweden.
    Rensmo, Håkan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Valence Level Character in a Mixed Perovskite Material and Determination of the Valence Band Maximum from Photoelectron Spectroscopy: Variation with Photon Energy2017In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 48, p. 26655-26666Article in journal (Refereed)
    Abstract [en]

    A better understanding of the electronic structure of perovskite materials used in photovoltaic devices is essential for their development and optimization. In this investigation, synchrotron based photoelectron spectroscopy (PES) was used to experimentally delineate the character and energy position of the valence band structures of a mixed perovskite. The valence band was measured using PES with photon energies ranging from UPS (21.2 eV) to hard X-rays (up to 4,000 eV) and by taking the variation of the photoionization cross-sections into account, we could experimentally determine the inorganic and organic contributions. The experiments were compared to theoretical calculations to further distinguish the role of the different anions in the electronic structure. The investigation also includes a thorough study of the valence band maximum (VBM) and its position in relation to the Fermi level, which is crucial for the design and optimization of complete solar cells and their functional properties.

  • 7.
    Sahoo, Laxminarayan
    et al.
    Govt Sci Coll Chatrapur, Dept Chem, Chatrapur 761020, Odisha, India;Indian Inst Technol Madras, Dept Chem, Madras 600036, Tamil Nadu, India.
    Kundu, Soumya
    Indian Inst Technol Madras, Dept Chem, Madras 600036, Tamil Nadu, India.
    Singhamahapatra, Anadi
    Indian Inst Technol Madras, Dept Chem, Madras 600036, Tamil Nadu, India;Saraswati Degree Vidya Mandir, Berhampur 760002, Odisha, India.
    Jena, Naresh K.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Nayak, Ganesh C.
    Indian Inst Technol ISM, Dept Appl Chem, Dhanbad 826004, Jharkhand, India.
    Sahoo, Satyanarayan
    Berhampur Univ, PG Dept Chem, Ganjam 760007, Odisha, India.
    5-Benzoyl triazole as new structural dimension in glycoconjugates2018In: Carbohydrate Research, ISSN 0008-6215, E-ISSN 1873-426X, Vol. 469, p. 23-30Article in journal (Refereed)
    Abstract [en]

    In recent years, 1,4-triazole rings are being widely used for the synthesis of carbohydrate derived biomimetics, due to their easy synthesis and wide range of functional group compatibility. These triazole rings lead to synthetic molecules with improved enzymatic stability, bioavailability, and structural diversity. In this present work, a benzoyl group has been introduced at the C-5 position of the triazole ring present in the synthetic glycoconjugates providing further structural diversity to the molecule. 5-Benzoyl 1,4-triazole ring containing glycoconjugates were synthesized using Cu(I) catalyzed [3 + 2] cycloaddition reaction of per-O-acetylated glycopyranosyl azide and phenyl acetylene followed by in situ electrophilic addition of benzoyl group to the Cu (I) coordinated triazole intermediate. The X-ray crystal structure of one of the 5-benzoyl 1,4-triazole linked glycoconjugate derived from D-xylose {1-N-(2,3,4 tri-O-acetyl-beta-D-xylopyranosyl)-4-phenyl-5-benzoyl-1,2,3-triazole} showed unique pattern of intermolecular C-H center dot center dot center dot O interactions arranging the molecules in an anti-parallel orientation. The structure and morphology of the compounds were further explored using computational calculation and scanning electron microscopic (SEM) study which firmly established the uniqueness of 5-benzoyl 1,4-triazole linked glycoconjugates compared to that of 5-H 1,4-triazole linked derivative.

  • 8.
    Shukla, Vivekanand
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Araujo, Rafael Barros Neves de
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jena, Naresh K.
    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. Royal Inst Technol KTH, Appl Mat Phys, Dept Mat & Engn, SE-10044 Stockholm, Sweden.
    Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries2018In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 34, p. 22008-22016Article in journal (Refereed)
    Abstract [en]

    Graphene's emergence can be viewed as a positive upheaval in 2D materials research. Along the same line, the realization of a related elemental 2D material, borophene, is another breakthrough. To circumvent the stability issues of borophene, which is reported to have been synthesized on metallic substrates under extreme conditions, hydrogenation of borophene (otherwise called as borophane or hydrogen boride or boron hydride) has been a plausible solution, but only proposed computationally. A recent report (H. Nishino, T. Fujita, N. T. Cuong, S. Tominaka, M. Miyauchi, S. Iimura, A. Hirata, N. Umezawa, S. Okada, E. Nishibori, A. Fujino, T. Fujimori, S. Ito, J. Nakamura, H. Hosono and T. Kondo, J. Am. Chem. Soc., 2017, 139(39), 13761-13769) brings to fore its experimental realization. Our current study delves into the possibilities of employing this intriguing 2D hydrogen boride as anodes in Li/Na ion batteries. Using first-principles density functional theory methods, we computed relevant properties such as the ion (Li/Na) adsorption behavior, the possible pathways of ionic diffusion with the estimation of barriers as well as the theoretical specific capacities and average voltages to uniquely demonstrate that this material is of particular significance for battery applications. It is noted that the use of hydrogen boride leads to a high specific capacity of 861.78 mA h g(-1) for Li ions, which is remarkably higher than the value reported in relation to its computationally predicted structure. Furthermore, Na ion intercalation leads to negative voltage profiles, implying the unsuitability of 2D hydrogen boride for this particular ion. Our findings are timely and pertinent towards adding insightful details relevant to the progress of applications of 2D materials for energy storage.

  • 9.
    Shukla, Vivekanand
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Araujo, Rafael Barros Neves de
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jena, Naresh K.
    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. Royal Inst Technol KTH, Appl Mat Phys, Dept Mat & Engn, SE-10044 Stockholm, Sweden.
    The Curious Case of Two Dimensional Si2BN: A High-capacity Battery Anode Material2017In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 41, p. 251-260Article in journal (Refereed)
    Abstract [en]

    The ubiquity of silicon in the semiconductor industry and its unique charge transport features has consistently fueled interest in this element and recent realization 2D silicene is a new feather in its cap. In what could be considered as opening up the Pandora's box with many possible virtues, buckled silicene, planar graphene and a host of other newly discovered 2D materials have redefined a whole new paradigm of research. To this end, the quest for new 2D materials and finding potential applications, particularly to the realm of energy storage, is a curiosity driven task. From first principle density functional theory studies, a newly reported graphene like 2D material Si2BN is investigated as a probable anode material for Li and Na ion batteries. In contrast to pristine silicene, which is inherently buckled, the material Si2BN is planar. However, an interesting transition from planar to buckled structure takes place upon subsequent adsorption of Li and Na ions. Concomitantly, this transition is associated with superior specific capacity (1158.5 and 993.0 mA h/g respectively for Li and Na) which is significantly higher than several other 2D analogues. Furthermore, the substrate Si2BN regains the planar structure on subsequent desorption of ions and stability of the material remains intact, as evidenced from ab initio molecular dynamics simulations. As we delve deep into the electronic structure and compute the diffusion pathways and barriers, it is observed that the ionic diffusion is very fast with significantly lesser barrier heights, particularly for Na-ion. These findings suggest that for the 2D Si2BN, there is no diminution in order to be a potential anode material for Li and Na ion batteries.

  • 10.
    Shukla, Vivekanand
    et al.
    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.
    Jena, Naresh K.
    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. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
    Strain controlled electronic and transport anisotropies in two-dimensional borophene sheets2018In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 35, p. 22952-22960Article in journal (Refereed)
    Abstract [en]

    Two recent reports on realization of an elemental 2D analogue of graphene:borophene (Science, 2015, 350, 1513-1516; Nat. Chem., 2016, 8, 563-568) focus on the inherent anisotropy and directional dependence of the electronic properties of borophene polymorphs. Achieving stable 2D borophene structures may lead to some degree of strain in the system because of the substrate-lattice mismatch. We use first principles density functional theory (DFT) calculations to study the structural, electronic and transport properties of (12) and -borophene polymorphs. We verified the directional dependency and found the tunable anisotropic behavior of the transport properties in these two polymorphs. We find that strain as low as 6% brings remarkable changes in the properties of these two structures. We further investigate current-voltage (I-V) characteristics in the low bias regime after applying a strain to see how the anisotropy of the current is affected. Such observations like the sizeable tuning of transport and I-V characteristics at the expense of minimal strain suggest the suitability of 2D borophene for futuristic device applications.

  • 11.
    Shukla, Vivekanand
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jena, Naresh K.
    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. KTH, Stockholm, Sweden.
    Prospects of Graphene-hBN Heterostructure Nanogap for DNA Sequencing2017In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 9, no 46, p. 39945-39952Article in journal (Refereed)
    Abstract [en]

    Recent advances in solid-state nano-device-based DNA sequencing are at the helm of the development of a new paradigm, commonly referred to as personalized medicines. Paying heed to a timely need for standardizing robust nanodevices for cheap, fast, and scalable DNA detection, in this article, the nanogap formed by the lateral heterostructure of graphene and hexagonal boron nitride (hBN) is explored as a potential architecture. These heterostructures have been realized experimentally, and our study boasts the idea that the passivation of the edge of the graphene electrode with hBN will solve many of practical problems, such as high reactivity of the graphene edge and difficulty in controlled engineering of the graphene edge structure, while retaining the nanogap setup as a useful nanodevice for sensing applications. Employing first-principle density-functional-theory-based nonequilibrium Greens function methods, we identify that the DNA building blocks, nucleobases, uniquely couple with the states of the nanogap, and the resulting induced states can be attributed as leaving a fingerprint of the DNA sequence in the computed current-voltage (I-V) characteristic. Two bias windows are put forward: lower (1-1.2 V) and higher (2.7-3 V), where unique identification of all four bases is possible from the current traces, although higher sensitivity is obtained at the higher voltage window. Our study can be a practical guide for experimentalists toward development of a nanodevice DNA sensor based on graphene-hBN heterostructures.

  • 12.
    Shukla, Vivekanand
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jena, Naresh K.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Naqvi, S. Rabab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Luo, Wei
    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.
    Modeling High-performing Batteries with Mxenes: The case of S-functionalized two- Dimensional Nitride Mxene Electrode2019In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 58, p. 877-885Article in journal (Refereed)
    Abstract [en]

    Recent upsurge in the two-dimensional (2D) materials have established their larger role on energy storage applications. To this end, Mxene represent a new paradigm extending beyond the realm of oft-explored elemental 2D materials beginning with graphene. Here in, we employed first principles modelling based on density functional theory to investigate the role of S-functionalized Nitride Mxenes as anodes for Li/Na ion batteries. To be specific, V2NS2 and Ti2NS2 have been explored with a focus on computing meaningful descriptors to quantify these 2D materials to be optimally performing electrodes. The Li/Na ion adsorption energies are found to be high (> -2 eV) on both the surfaces and associated with significant charge transfer. Interestingly, this ion intercalation can reach up to multilayers which essentially affords higher specific capacity for the substrate. Particularly, these two 2D materials (V2NS2 and Ti2NS2) have been found to be more suitable for Li-ion batteries with estimated theoretical capacities of 299.52 mAh g(-1) and 308.28 mAh g(-1) respectively. We have also probed the diffusion barriers of ion migration on these two surfaces and these are found to be ultrafast in nature. All these unique features qualify these Mxenes to be potential anode materials for rechargeable batteries and likely to draw imminent attention.

  • 13.
    Shukla, Vivekanand
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Wärnå, John
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jena, Naresh K.
    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. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
    Toward the Realization of 2D Borophene Based Gas Sensor2017In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 48, p. 26869-26876Article in journal (Refereed)
    Abstract [en]

    To the league of rapidly expanding 2D materials, borophene is a recent addition. Herein, a combination of ab initio density functional theory (DFT) and nonequilibrium Green's function (NEGF) based methods is used to estimate the prospects of this promising elemental 2D material for gas sensing applications. We note that the binding of target gas molecules such as CO, NO, NO2, NH3, and CO2 is quite strong on the borophene surface. Interestingly, our computed binding energies are far stronger than several other reported 2D materials like graphene, MoS2, and phosphorene. Further rationalization of stronger binding is made with the help of charge transfer analysis. The sensitivity of the borophene for these gases is also interpreted in terms of computing the vibrational spectra of the adsorbed gases on top of borophene, which show dramatic shift from their gas phase reference values. The metallic nature of borophene enables us to devise a setup considering the same substrate as electrodes. From the computation of the transmission function of system (gas + borophene), appreciable changes in the transmission functions are noted compared to pristine borophene surface. The measurements of current-voltage (I-V) characteristics unambiguously demonstrate the presence and absence of gas molecules (acting as ON and OFF states), strengthening the plausibility of a borophene based gas sensing device. As we extol the extraordinary sensitivity of borophene, we assert that this elemental 2D material is likely to attract subsequent interest.

  • 14.
    Smazna, Daria
    et al.
    Univ Kiel, Inst Mat Sci, Kaiserstr 2, D-24143 Kiel, Germany.
    Rodrigues, Joana
    Univ Aveiro, Dept Fis, P-3810193 Aveiro, Portugal;Univ Aveiro, I3N, P-3810193 Aveiro, Portugal.
    Shree, Sindu
    Univ Kiel, Inst Mat Sci, Kaiserstr 2, D-24143 Kiel, Germany.
    Postica, Vasile
    Tech Univ Moldova, Dept Microelect & Biomed Engn, 168 Stefan Cel Mare Blvd, MD-2004 Kishinev, Moldova.
    Neubueser, Gero
    Univ Kiel, Inst Mat Sci, Kaiserstr 2, D-24143 Kiel, Germany.
    Martins, A. F.
    Univ Aveiro, Dept Fis, P-3810193 Aveiro, Portugal;Univ Aveiro, I3N, P-3810193 Aveiro, Portugal.
    Ben Sedrine, N.
    Univ Aveiro, Dept Fis, P-3810193 Aveiro, Portugal;Univ Aveiro, I3N, P-3810193 Aveiro, Portugal.
    Jena, Naresh K.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Siebert, Leonard
    Univ Kiel, Inst Mat Sci, Kaiserstr 2, D-24143 Kiel, Germany.
    Schuett, Fabian
    Univ Kiel, Inst Mat Sci, Kaiserstr 2, D-24143 Kiel, Germany.
    Lupan, Oleg
    Univ Kiel, Inst Mat Sci, Kaiserstr 2, D-24143 Kiel, Germany;Tech Univ Moldova, Dept Microelect & Biomed Engn, 168 Stefan Cel Mare Blvd, MD-2004 Kishinev, Moldova.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Correia, M. R.
    Univ Aveiro, Dept Fis, P-3810193 Aveiro, Portugal;Univ Aveiro, I3N, P-3810193 Aveiro, Portugal.
    Monteiro, Teresa
    Univ Aveiro, Dept Fis, P-3810193 Aveiro, Portugal;Univ Aveiro, I3N, P-3810193 Aveiro, Portugal.
    Kienle, Lorenz
    Univ Kiel, Inst Mat Sci, Kaiserstr 2, D-24143 Kiel, Germany.
    Yang, Ya
    Chinese Acad Sci, Beijing Inst Nanoenergy & Nanosyst, CAS Ctr Excellence Nanosci, Beijing 100083, Peoples R China.
    Adelung, Rainer
    Univ Kiel, Inst Mat Sci, Kaiserstr 2, D-24143 Kiel, Germany.
    Mishra, Yogendra Kumar
    Univ Kiel, Inst Mat Sci, Kaiserstr 2, D-24143 Kiel, Germany.
    Buckminsterfullerene hybridized zinc oxide tetrapods: defects and charge transfer induced optical and electrical response2018In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 10, no 21, p. 10050-10062Article in journal (Refereed)
    Abstract [en]

    Buckminster fullerene (C-60) based hybrid metal oxide materials are receiving considerable attention because of their excellent fundamental and applied aspects, like semiconducting, electron transfer, luminescent behaviors, etc. and this work briefly discusses the successful fabrication of C-60 decorated ZnO tetrapod materials and their detailed structure-property relationships including device sensing applications. The electron microscopy investigations indicate that a quite dense surface coverage of ZnO tetrapods with C-60 clusters is achieved. The spectroscopy studies confirmed the identification of the C-60 vibrational modes and the C-60 induced changes in the absorption and luminescence properties of the ZnO tetrapods. An increased C-60 concentration on ZnO results in steeper ZnO bandgap absorption followed by well-defined free exciton and 3.31 eV line emissions. As expected, higher amounts of C-60 increase the intensity of C-60-related visible absorption bands. Pumping the samples with photons with an energy corresponding to these absorption band maxima leads to additional emission from ZnO showing an effective charge transfer phenomenon from C-60 to the ZnO host. The density of states model obtained from DFT studies for pure and C-60 coated ZnO surfaces confirms the experimental observations. The fabricated C-60-ZnO hybrid tetrapod based micro- and nanodevices showed interesting ethanol gas sensing characteristics.

  • 15.
    Wang, Shujiang
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Polymer Chemistry.
    Nawale, Ganesh N.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Polymer Chemistry.
    Kadekar, Sandeep
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Polymer Chemistry.
    Oommen, Oommen P.
    Tampere Univ Technol, Bioengn & Nanomed Lab, Fac Biomed Sci & Engn, Tampere 33720, Finland.;BioMediTech Inst, Tampere 33720, Finland..
    Jena, Naresh K.
    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.
    Hilborn, Jöns
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Polymer Chemistry.
    Varghese, Oommen P.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Polymer Chemistry.
    Saline Accelerates Oxime Reaction with Aldehyde and Keto Substrates at Physiological pH2018In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 8, article id 2193Article in journal (Refereed)
    Abstract [en]

    We have discovered a simple and versatile reaction condition for oxime mediated bioconjugation reaction that could be adapted for both aldehyde and keto substrates. We found that saline accelerated the oxime kinetics in a concentration-dependent manner under physiological conditions. The reaction mechanism is validated by computational studies, and the versatility of the reaction is demonstrated by cell-surface labeling experiments. Saline offers an efficient and non-toxic catalytic option for performing the bioorthogonal-coupling reaction of biomolecules at the physiological pH. This saline mediated bioconjugation reaction represents the most biofriendly, mild and versatile approach for conjugating sensitive biomolecules and does not require any extensive purification step.

  • 16.
    Wang, Shujiang
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Polymer Chemistry.
    Nawale, Ganesh N.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Polymer Chemistry.
    Kadekar, Sandeep
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Polymer Chemistry.
    Oommen, Oommen P.
    Tampere University of Technology, and BioMediTech Institute, Finland.
    Jena, Naresh K.
    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.
    Hilborn, Jöns
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Polymer Chemistry.
    Varghese, Oommen P.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Polymer Chemistry.
    Saline catalyse oxime reaction at physiological pH: overcoming a major limitation of bioorthogonal reactionIn: Article in journal (Refereed)
    Abstract [en]

    We have discovered a simple and versatile reaction condition for oxime mediated bioconjugation reaction that could be adapted for both aldehyde and keto substrates. We found that saline accelerated the oxime kinetics in a concentration dependent manner under physiological conditions. The reaction mechanism is validated by computational studies, and the versatility of the reaction is demonstrated by cell-surface labeling experiments. Saline offers an efficient and non-toxic catalytic option for performing the bioorthogonal-coupling reaction of biomolecules at the physiological pH. This saline mediated bioconjugation reaction represents the most bio-friendly, mild and versatile approach for conjugating sensitive biomolecules and does not require any extensive purification step.

1 - 16 of 16
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