| 1. |
- Bouziani, Ilyas, et al.
(författare)
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Computational prediction of two-dimensional o-Al2N2 under applied strain for boosting the photocatalytic hydrogen evolution reaction performance
- 2023
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Ingår i: International journal of hydrogen energy. - : Elsevier. - 0360-3199 .- 1879-3487. ; 48:91, s. 35542-35551
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Tidskriftsartikel (refereegranskat)abstract
- Photocatalytic water splitting for clean hydrogen fuel production provides a promising approach to solve the energy and environmental issues. Recently, two-dimensional (2D) photocatalysts have attracted growing interest owing to their short carrier diffusion path, abundant active sites and large surface area. This study explores the photocatalytic performance of 2D orthorhombic dialuminum dinitride (o-Al2N2) using density functional theory. The computational results show that the o-Al2N2 monolayer has a semiconductor character with indirect and moderate bandgap. Moreover, this system exhibits high light absorption in the visible region, referring to its high capacity for harvesting sunlight. Meanwhile, under neutral pH, the band edge positions are suitable to straddle water redox potentials and the hydrogen evolution reaction is energetically favorable to allow hydrogen production on the surface of 2D o-Al2N2 compound. More importantly, the photocatalytic activity of o-Al2N2 monolayer is significantly improved under slight biaxial compressive strain. Therefore, our findings suggest that the o-Al2N2 nanomaterial is a highly efficient 2D photocatalyst for hydrogen production via water splitting under neutral pH.(c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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| 2. |
- Bouziani, Ilyas, et al.
(författare)
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Janus Ga2SeTe and In2SeTe nanosheets : Excellent photocatalysts for hydrogen production under neutral pH
- 2023
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Ingår i: International journal of hydrogen energy. - : Elsevier. - 0360-3199 .- 1879-3487. ; 48:43, s. 16358-16369
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Tidskriftsartikel (refereegranskat)abstract
- In the past few years, Janus nanosheets have attracted much interest according to their specific structure and considerable potential to address the energy and environmental issues. Herein, the electronic, optical and photocatalytic properties of two-dimensional Janus Ga2SeTe and In2SeTe have been studied using ab-initio computations based on the density functional theory. The obtained results show that these nanomaterials exhibit a semiconductor behavior with direct and moderate bandgaps using hybrid HSE06 func-tional. Subsequently, the understudied compounds present suitable optical conductivity, absorption, transmission and reflectivity for water splitting under the ultraviolet-visible light irradiation. Interestingly, the band edge positions of Janus Ga2SeTe and In2SeTe excellently straddle the redox potentials of water under neutral pH. Additionally, the free energy values for the formation of H2 from H adsorbed on the Ga2SeTe and In2SeTe com-pounds are respectively 1.304eV and 0.976eV at pH = 7. More excitingly, the present study proposes strain engineering approach to improve the photocatalytic performance of the Janus Ga2SeTe and In2SeTe monolayers. Specifically, the investigated semiconductors show more appropriate band edge alignment and better hydrogen evolution reaction ac-tivity under biaxial tensile strain, which fulfil the water splitting requirements at neutral pH conditions. Our findings conclude that the Janus Ga2SeTe and In2SeTe nanosheets are promising candidates for photocatalytic hydrogen production.
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| 3. |
- Haman, Zakaryae, et al.
(författare)
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Photocatalytic and thermoelectric performance of asymmetrical two-dimensional Janus aluminum chalcogenides
- 2023
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Ingår i: Journal of Physics. - : IOP Publishing. - 2515-7655. ; 5:3
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Tidskriftsartikel (refereegranskat)abstract
- Through a density functional theory-driven survey, a comprehensive investigation of two-dimensional (2D) Janus aluminum-based monochalcogenides (Al2XY with X/Y = S, Se, and Te) has been performed within this study. To begin with, it is established that the examined phase, in which the Al-atoms are located at the two inner planes while the (S, Se, and Te)-atoms occupy the two outer planes in the unit cell, are energetically, mechanically, dynamically, and thermally stable. To address the electronic and optical properties, the hybrid function HSE06 has been employed. It is at first revealed that all three monolayers display a semiconducting nature with an indirect band gap ranging from 1.82 to 2.79 eV with a refractive index greater than 1.5, which implies that they would be transparent materials. Furthermore, the monolayers feature strong absorption spectra of around 10(5) cm(-1) within the visible and ultraviolet regions, suggesting their potential use in optoelectronic devices. Concerning the photocatalytic performance, the conduction band-edge positions straddle the hydrogen evolution reaction redox level. Also, it is observed that the computed Gibbs free energy is around 1.15 eV, which is lower and comparable to some recently reported 2D-based Janus monolayers. Additionally, the thermoelectric properties are further investigated and found to offer a large thermal power as well as a high figure of merit (ZT) around 1.03. The aforementioned results strongly suggest that the 2D Janus Al-based monochalcogenide exhibits suitable characteristics as a potential material for high-performance optoelectronic and thermoelectric applications.
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| 4. |
- Kibbou, Moussa, et al.
(författare)
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Computational insights into the superior efficiency of Cs2AgGa(Cl,Br)6 double halide perovskite solar cells
- 2023
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Ingår i: Materials Chemistry and Physics. - : Elsevier. - 0254-0584 .- 1879-3312. ; 294
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Tidskriftsartikel (refereegranskat)abstract
- 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,
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