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Publications (10 of 903) Show all publications
Kibbou, M., Haman, Z., Lahbi, Z., Ouabida, E., Essaoudi, I., Ahuja, R. & Ainane, A. (2024). Advancing photovoltaics and optoelectronics: Exploring the superior performance of lead-free halide perovskites. Optical materials (Amsterdam), 147, Article ID 114737.
Open this publication in new window or tab >>Advancing photovoltaics and optoelectronics: Exploring the superior performance of lead-free halide perovskites
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2024 (English)In: Optical materials (Amsterdam), ISSN 0925-3467, E-ISSN 1873-1252, Vol. 147, article id 114737Article in journal (Refereed) Published
Abstract [en]

One of the emerging directions that has greatly advanced the fields of photovoltaics and optoelectronics is the development of lead-free inorganic halide perovskites. In this study, ab-initio methods were employed to forecast the structural, electronic, and optical behavior of the perovskite materials Cs2Cu+Al3+X6 (where X represents Cl or Br). The analyses conducted have revealed the exceptional structural characteristics of these compounds. The electronic band structure and density of states were computed using the PBE method with the mBJ potential. The direct bandgaps of Cs2CuAlCl6 and Cs(2)CuAlBr(6 )were determined to be 1.35 eV and 0.93 eV, respectively. This suitable electrical bandgap results in high visible-light absorption. As a result, the optical characteristics exhibit a significant absorption coefficient (alpha(omega) approximate to 1.1 x 10(5) cm(-1) for Cs2CuAlBr6 and 0.77 x10(5) cm(-1) for Cs2CuAlCl6), substantial conductivity, and negligible reflectivity (R(omega) < 10%). These attributes render Cs(2)CuAlCl(6 )and Cs2CuAlBr6 semiconductors highly appealing for optoelectronic applications. The maximum spectral light conversion efficiency under AM1.5G solar irradiation was assessed by altering the thickness of the structures. The results reveal that the chlorinated perovskite achieves a slightly higher efficiency of 32.72%, whereas the brominated perovskite reaches an efficiency of 29.31%. Despite their remarkably advantageous bandgaps, limited reflectivity, and impressive efficiency, environmentally friendly halide perovskite compounds hold promise as renewable energy conversion materials. This suggests the potential for substantial enhancements in solar cell performance. Furthermore, employing the finite element (FE) method, we performed calculations to assess carrier generation within a specially engineered solar cell structure comprising an environmentally friendly multilayer (CH3NH3SnI3 and Cs2CuAlX6). Our discoveries unveiled an exceptionally elevated total generation rate at the interfaces between CH3NH3SnI3 and Cs2CuAlX6, reaching approximately 2.5 x 10(29) m(-3)/s. These findings offer novel perspectives that contribute to the research community and hold the potential to advance future solar cell systems.

Place, publisher, year, edition, pages
Elsevier, 2024
Keywords
Eco-friendly perovskites, Stability, Energy conversion, Optoelectronic properties, High efficiency
National Category
Condensed Matter Physics Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-522786 (URN)10.1016/j.optmat.2023.114737 (DOI)001143637500001 ()
Funder
Swedish Research Council, VR-2016-06014Swedish Research Council, VR-2020-04410Swedish National Infrastructure for Computing (SNIC), 2021/1-42Swedish National Infrastructure for Computing (SNIC), 2021/1-34J. Gust. Richert stiftelse, 2021-00665
Available from: 2024-02-08 Created: 2024-02-08 Last updated: 2024-02-08Bibliographically approved
Kumar, V., Jeon, H., Kumar, P., Trung, L. G., Ahuja, R. & Gwag, J. S. (2024). Anisotropic properties of two-dimensional (2D) tin dihalide (SnX2, X = Cl, Br, I) monolayer binary materials. Journal of Physics: Condensed Matter, 36(11), Article ID 115701.
Open this publication in new window or tab >>Anisotropic properties of two-dimensional (2D) tin dihalide (SnX2, X = Cl, Br, I) monolayer binary materials
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2024 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 36, no 11, article id 115701Article in journal (Refereed) Published
Abstract [en]

This paper investigated the electronic properties and photoresponse of two-dimensional SnX2 (X = Cl, Br, I) monolayer binary materials using computational techniques. The calculated band structure and density of states indicate that these are large band gap semiconducting materials with an indirect band gap. The studied chemical bonding mechanism shows the existence of the hybrid bonding of ionic and covalent bonds in these dihalide materials. The valence band (VB) and conduction band (CB) edge positions are also estimated, using the concept of electronegativity and band gap, to investigate the photocatalytic activity of SnX2. Next, we investigated the polarization and energy-dependent dielectric and optical functions along the crystallographic axes of these materials in the linear response approach of the perturbing incident oscillating light field. These materials exhibit an anisotropic behavior of these functions, especially in the high-energy visible and low-energy ultraviolet (UV) regions. The absorption of incident light photons is very fast in SnI2 than SnBr2 and SnCl2 in the low-energy UV region. It demonstrates the higher absorption coefficient and optical conductivity in Snl2. The obtained average static refractive index of SnCl2 is comparable to that of glass (1.5), showing its application as transparent material. The low reflection coefficient, less than 20%, makes them superior for antireflection coating materials in the infrared and visible regions. The prominent energy loss peaks show the existence of plasmon resonances in these materials. The most of losses occur in the UV region. The investigated electronic and photoresponse properties indicate that these Sn-based dihalide materials are excellent for electronic devices and optoelectronic applications. Also, the calculated VB and CB edge positions with respect to the normal hydrogen electrode show the favorable water-splitting capability of these materials.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2024
Keywords
anisotropic properties, 2D materials, density functional theory, optical properties, dielectric properties
National Category
Condensed Matter Physics Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-522733 (URN)10.1088/1361-648X/ad1138 (DOI)001123668000001 ()38035383 (PubMedID)
Available from: 2024-02-09 Created: 2024-02-09 Last updated: 2024-02-09Bibliographically approved
Roondhe, B., Saha, S., Luo, W., Ahuja, R. & Saxena, S. (2024). Detection of type-II diabetes using graphene-based biosensors. Journal of Physics D: Applied Physics, 57(18), Article ID 185402.
Open this publication in new window or tab >>Detection of type-II diabetes using graphene-based biosensors
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2024 (English)In: Journal of Physics D: Applied Physics, ISSN 0022-3727, E-ISSN 1361-6463, Vol. 57, no 18, article id 185402Article in journal (Refereed) Published
Abstract [en]

Diabetes is a global pandemic that increases the risk of various health complications, including heart attacks, renal failure, blindness, stroke, and peripheral neuropathy. Type-2 diabetes (T2D) results from an imbalance in lipid and glucose metabolism due to hostility to insulin action and insufficient insulin production response. Valine amino acid has been identified as a potential biomarker for T2D, but there have been no rigorous studies on its interaction with branch chain amino acids. In this study, we investigated the potential of graphene/modified graphene as a valine biosensor using density functional theory to examine the electronic properties and adsorption behaviour of graphene, Si-doped graphene (SiG), and P-doped graphene (PG). The adsorption of valine over the substrates was physisorption in nature, and the adsorption energies were in the order of SiG > G > PG. Density of states (DOS) and partial DOS calculations confirmed the molecule's adsorption over the monolayers and indicated variations in the electronic properties. We also performed recovery time calculations to examine the reusability of the nano-surfaces as potential biosensors. Ultrafast recovery times were predicted for all three systems, with SiG showing the best results. Our study suggests that SiG could be used as a biosensor for valine, providing a real-time and efficient diagnostic tool for T2D.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2024
Keywords
graphene, type-II diabetes, valine, sensor, density functional theory
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-524665 (URN)10.1088/1361-6463/ad2336 (DOI)001160845000001 ()
Funder
Swedish National Infrastructure for Computing (SNIC)Swedish Research Council, 2021-00665Swedish Research Council, 2023/6-187Swedish Research Council, 2021/1-42Swedish Research Council, 2022/1-34
Available from: 2024-03-12 Created: 2024-03-12 Last updated: 2024-03-12Bibliographically approved
Khossossi, N., Singh, D., Essaoudi, I., Ahuja, R. & Ainane, A. (2024). Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries. Chemical Engineering Journal, 479, Article ID 147518.
Open this publication in new window or tab >>Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries
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2024 (English)In: Chemical Engineering Journal, ISSN 1385-8947, E-ISSN 1873-3212, Vol. 479, article id 147518Article in journal (Refereed) Published
Abstract [en]

Lithium-sulfur (Li-S) batteries, renowned for their potential high energy density, have attracted attention due to their use of earth-abundant elements. However, a significant challenge lies in developing suitable materials for both lithium-based anodes, which are less prone to lithium dendrite formation, and sulfur-based cathodes. This obstacle has hindered their widespread commercial viability. In this study, we present a novel sulfur host material in the form of a two-dimensional semiconductor boron nitride framework, specifically the 2D orthorhombic diboron dinitride (o-B2N2). The inherent conductivity of o-B2N2 mitigates the insulating nature often observed in sulfur-based electrodes. Notably, the o-B2N2 surface demonstrates a high binding affinity for long-chain Li-polysulfides, leading to a significant reduction in their dissolution into the DME/DOL electrolytes. Furthermore, the preferential deposition of Li2S on the o-B2N2 surface expedites the kinetics of the lithium polysulfide redox reactions. Additionally, our investigations have revealed a catalytic mechanism on the o-B2N2 surface, significantly reducing the free energy barriers for various sulfur reduction reactions. Consequently, the integration of o-B2N2 as a host cathode material for Li-S batteries holds great promise in suppressing the shuttle effect of lithium polysulfides and ultimately enhancing the overall battery performance. This represents a practical advancement for the application of Li-S batteries.

Place, publisher, year, edition, pages
Elsevier, 2024
Keywords
Electrocatalytic properties, Shuttle effect, Lithium polysulfide, Organic electrolyte, First-principles calculations
National Category
Materials Chemistry Condensed Matter Physics Other Chemistry Topics
Identifiers
urn:nbn:se:uu:diva-520525 (URN)10.1016/j.cej.2023.147518 (DOI)001131927400001 ()
Funder
Swedish Research Council, VR-2016-06014Swedish Research Council, VR-2020-04410Swedish National Infrastructure for Computing (SNIC), 2021/1-42Swedish National Infrastructure for Computing (SNIC), 2022/1-34J. Gust. Richert stiftelse, 2021-00665
Available from: 2024-01-12 Created: 2024-01-12 Last updated: 2024-01-12Bibliographically approved
Muhammad, I., Ahmed, S., Cao, H., Yao, Z., Khan, D., Mahmood, A., . . . Wang, Y.-G. (2023). 3D porous sulfur-graphdiyne with splendid electrocatalytic and energy storage application. Materials Today Chemistry, 34, Article ID 101756.
Open this publication in new window or tab >>3D porous sulfur-graphdiyne with splendid electrocatalytic and energy storage application
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2023 (English)In: Materials Today Chemistry, E-ISSN 2468-5194, Vol. 34, article id 101756Article in journal (Refereed) Published
Abstract [en]

The blooming emergence of graphdiyne featuring embellished sp-hybridized carbons has been highly alluring for electrocatalysis and ion storage. Here, a porous 3D material sulfur-graphdiyne (3D-SGDY) is theoretically designed comprising butadiyne chains and sulfur as a heteroatom, owing a stable cubic skeleton and an atypical tuneable indirect bandgap. Compared to sp2-bonded carbon materials, the existence of sp-bonded carbon in 3D-SGDY tuned the direction of organic reactions leading to a single carbon product with numerous storage sites for the metal ions. Anchoring a single Cu atom in 3D-SGDY, we realize the unique Cu–C (3D-SGDY) chemical bonds exhibiting unconventional selectivity for CO2 reduction. The Cu–C bond in 3D-SGDY predominantly forms the *OCHO intermediates in lieu of *COOH and provides an active charge deportation channel during the reduction process of CO2 into CH4 product. Additionally, the porous structure reveals its astounding potential as an anode material by facilitating rapid transportation with a very low diffusion barrier of 0.06 eV and an ultrahigh capacity of 1826.4 mAhg−1 for Ca-ions. This work not only provides the 3D prototype of GDY but also administers the atomic level selectivity for CO2RR and high-performance Ca-ion batteries.

Place, publisher, year, edition, pages
Elsevier, 2023
Keywords
3D sulfur graphdiyne, Tuneable bandgap, Selective CO 2 reduction, Metal-ion batteries
National Category
Materials Chemistry Other Materials Engineering
Identifiers
urn:nbn:se:uu:diva-518358 (URN)10.1016/j.mtchem.2023.101756 (DOI)001088703600001 ()
Available from: 2023-12-19 Created: 2023-12-19 Last updated: 2024-02-12Bibliographically approved
Sahoo, M. R., Ray, A., Ahuja, R. & Singh, N. (2023). Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction. International journal of hydrogen energy, 48(28), 10545-10554
Open this publication in new window or tab >>Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction
2023 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 48, no 28, p. 10545-10554Article in journal (Refereed) Published
Abstract [en]

The biggest challenge in the commercial application of electrochemical reduction of water through the hydrogen evolution reaction (HER) is hampered due to the scarcity of inex-pensive and efficient catalysts. Herein, we propose a metal-free biphenylene nanosheet, a recently proposed two-dimensional (2D) carbon allotrope, as an excellent HER electro-catalyst. The dynamical and thermal stability of biphenylene nanosheet is validated through phonon dispersion and abinitio molecular dynamics (AIMD) calculations, respec-tively. At a low H coverage (1/54), the biphenylene nanosheet shows excellent catalytic activity with the Gibbs free energy (DGH*) of 0.082 eV. The Bdoping and C-vacancy in biphenylene further improve DGH* to-0.016 eV and 0.005 eV, respectively. The interactions between the H atom and the nanosheet are explained through the relative position of the p-band center. Our study opens new possibilities to use non-metallic porous materials as highly efficient electrocatalysts for HER.(c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Place, publisher, year, edition, pages
Elsevier BV, 2023
Keywords
Biphenylene, Metal-free catalyst, Hydrogen evolution, Porous-carbon, Electrocatalysis
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-504196 (URN)10.1016/j.ijhydene.2022.11.298 (DOI)000993447400001 ()
Available from: 2023-06-13 Created: 2023-06-13 Last updated: 2023-06-13Bibliographically approved
Cardoso, G. L., Piquini, P. C., Vargas, D. D., Baierle, R. J. & Ahuja, R. (2023). alpha(1)-BNP2 layered materials as auspicious anodes for Lithium batteries. Materials Chemistry and Physics, 295, Article ID 127146.
Open this publication in new window or tab >>alpha(1)-BNP2 layered materials as auspicious anodes for Lithium batteries
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2023 (English)In: Materials Chemistry and Physics, ISSN 0254-0584, E-ISSN 1879-3312, Vol. 295, article id 127146Article in journal (Refereed) Published
Abstract [en]

The thermal stability as well as the structural and electronic properties of alpha(1) allotrope of the BNP2 layered material is described using first-principles density functional theory calculations. The possibility of application of this material as an anode in Li batteries is thoroughly explored. The Li binds at different adsorption sites of a BNP2 monolayer, with a maximum binding energy of 3.01 eV. Li diffuses along two distinct pathways on the BNP2 surface with activation energies of only 0.043 eV and 0.012 eV, leading to enhanced ionic conductivity. Structures with Li coverages of 12.5%, 25%, 37.5%, 50%, 62.5%, and 75% are shown to have an average open circuit voltage of 0.58 eV vs Li/Li+, with a maximum specific capacity of 463.34 mAh/g. For the BNP2 bilayer, an increase in the stability of Li adsorption is verified, which results in an increase in the OCV for a given Li coverage. These results show that the BNP2 layered systems have suitable features to be applied as anodes in Li batteries.

Place, publisher, year, edition, pages
Elsevier, 2023
Keywords
Lithium batteries, Ionic conductivity, Open circuit voltage
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-495362 (URN)10.1016/j.matchemphys.2022.127146 (DOI)000898811800001 ()
Funder
Swedish Research Council, VR-2016-06014
Available from: 2023-01-27 Created: 2023-01-27 Last updated: 2023-01-27Bibliographically approved
Shaikh, G. A., Cornil, D., Dar, M. A., Gupta, S. K., Ahuja, R. & Gajjar, P. N. (2023). Assessing the Suitability of a-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries. Energy & Fuels, 37(19), 15116-15126
Open this publication in new window or tab >>Assessing the Suitability of a-SiS Nanosheet as an Anode Material for Multivalent Metal-Ion Batteries
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2023 (English)In: Energy & Fuels, ISSN 0887-0624, E-ISSN 1520-5029, Vol. 37, no 19, p. 15116-15126Article in journal (Refereed) Published
Abstract [en]

The search for suitable two-dimensional (2D) anode materials is crucial to drive the progress of multivalent metal-ion batteries capable of delivering exceptional performance, specifically with very fast charging and discharging rates. In this research, we have unveiled novel insights at the density functional theory level, with the workability of 2D puckered silicon monosulfide (a-SiS) as a probable anode material for multivalent metal-ion batteries using Na, Ca, and Al ions. Exploring the stability aspects of both structural and dynamic levels in the a-SiS nanosheet was estimated through the calculation of cohesive energy and non-imaginary phonon frequencies. The a-SiS nanosheet exhibited negative adsorption energies of -1.45, -0.92, and -2.67 eV for Na, Ca, and Al ions, respectively. Additionally, it was observed that the introduction of mono-, di-, and tri-metal atoms to the surface of the a-SiS nanosheet transformed its semiconducting nature into a metallic phase. Minimal activation energies for the active ion migration of Na (0.066 eV), Ca (0.067 eV), and Al (0.18 eV) on the surface of the a-SiS nanosheet suggest high diffusion and optimal charge/discharge functionality. Furthermore, diminished mean operating voltages of 0.44 V (Na), 0.43 V (Ca), and 0.55 V (Al) were attained and improved the theoretical storage performance of 2046.81 mAh/g (Na), 1643.02 mAh/g (Ca), and 2422.76 mAh/g (Al) for the a-SiS nanosheet. The results of this work suggest that the a-SiS nanosheet has the potential to play a crucial role as a hopeful anode material for the creation of budget-friendly, high-functioning metal-ion batteries using Na, Ca, and Al ions.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2023
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-514921 (URN)10.1021/acs.energyfuels.3c02280 (DOI)001067287700001 ()
Available from: 2023-10-27 Created: 2023-10-27 Last updated: 2023-10-27Bibliographically approved
Bhojani, A. K., Kagdada, H. L., Ahuja, R. & Singh, D. K. (2023). Carbon-based monochalcogenides for efficient solar and heat energy harvesting. Applied Surface Science, 608, Article ID 155121.
Open this publication in new window or tab >>Carbon-based monochalcogenides for efficient solar and heat energy harvesting
2023 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 608, article id 155121Article in journal (Refereed) Published
Abstract [en]

A new generation of two-dimensional (2D) material has captivated significant attention in the energy conversion field owing to their promising optoelectronics and thermoelectric applications. The present work involves the systematic investigation of fundamental properties of single-layered 2D carbon-based monochalcogenides (CS, CSe, CTe) with planar, buckled and puckered geometry within the framework of density functional theory (DFT). The structural and lattice dynamics analysis disclose that puckered and buckled configurations are energetically and dynamically stable whereas planar structures depict instability. The anisotropic group velocity of longitu-dinal acoustic (LA) and transverse acoustic (TA) phonon modes in puckered systems may render the charac-teristics thermal transport properties. Additionally, for the first time, we scrutinized the thermoelectric and optical properties of these materials. At room temperature, the electron carrier mobilities are 174.698 and 160.830 m(2)V(-1)s(-1) of puckered and buckled CS systems, respectively are highest among all structures. The computed Seebeck coefficient, electrical conductivity and power factor manifests the high thermoelectric transport properties of puckered CS material. Further, the calculated solar parameters demonstrate an excep-tionally high-power conversion efficiency of 19.61 % for puckered CTe. Present work indicates that puckered phase of CS and CTe show their potential for the heat and solar energy harvesting devices, respectively.

Place, publisher, year, edition, pages
Elsevier, 2023
Keywords
Carbon-based chalcogenides, Lattice dynamics, Optical properties, Solar power conversion efficiency, Carrier mobility, Thermoelectric properties
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-487974 (URN)10.1016/j.apsusc.2022.155121 (DOI)000868854200003 ()
Available from: 2022-11-29 Created: 2022-11-29 Last updated: 2022-11-29Bibliographically approved
Kibbou, M., Haman, Z., Khossossi, N., Essaoudi, I., Ainane, A. & Ahuja, R. (2023). Computational insights into the superior efficiency of Cs2AgGa(Cl,Br)6 double halide perovskite solar cells. Materials Chemistry and Physics, 294, Article ID 126978.
Open this publication in new window or tab >>Computational insights into the superior efficiency of Cs2AgGa(Cl,Br)6 double halide perovskite solar cells
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2023 (English)In: Materials Chemistry and Physics, ISSN 0254-0584, E-ISSN 1879-3312, Vol. 294, article id 126978Article in journal (Refereed) Published
Abstract [en]

Owing to their ecological integrity, non-toxicity, and outstanding performances, Double-Halide perovskites have been vigorously promoted as sustainable alternatives for thermoelectric and photovoltaic applications. In this context, we have systematically explored the structural and mechanical strength characteristics of Cs2AgGa(Cl,Br)6 materials through the tolerance factor analyses and Born stability criteria. Subsequently, a detailed study of their electronic, optical, and thermoelectric properties has been performed. As results,

Place, publisher, year, edition, pages
Elsevier, 2023
Keywords
Lead-free double perovskites, Electronic properties, Optical properties, Solar cell
National Category
Condensed Matter Physics Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-492222 (URN)10.1016/j.matchemphys.2022.126978 (DOI)000892327600002 ()
Available from: 2023-01-04 Created: 2023-01-04 Last updated: 2023-01-04Bibliographically approved
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