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Photocatalytic and ...
Photocatalytic and thermoelectric performance of asymmetrical two-dimensional Janus aluminum chalcogenides
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- Haman, Zakaryae (författare)
- MoulayIsmail Univ, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS, Meknes, Morocco.
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- Kibbou, Moussa (författare)
- MoulayIsmail Univ, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS, Meknes, Morocco.
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- Khossossi, Nabil (författare)
- Delft Univ Technol, Fac Mech Maritime & Mat Engn, Dept Mat Sci & Engn, Mekelweg 2, NL-2628 CD Delft, Netherlands.
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- Bahti, Soukaina (författare)
- MoulayIsmail Univ, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS, Meknes, Morocco.
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- Dey, Poulumi (författare)
- Delft Univ Technol, Fac Mech Maritime & Mat Engn, Dept Mat Sci & Engn, Mekelweg 2, NL-2628 CD Delft, Netherlands.
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- Essaoudi, Ismail (författare)
- MoulayIsmail Univ, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS, Meknes, Morocco.
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- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,Materialteori,Indian Inst Technol Ropar, Dept Phys, Rupnagar 140001, Punjab, India.
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- Ainane, Abdelmajid (författare)
- MoulayIsmail Univ, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS, Meknes, Morocco.
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MoulayIsmail Univ, Fac Sci, Dept Phys, Lab Phys Mat & Modelisat Syst LP2MS, Meknes, Morocco Delft Univ Technol, Fac Mech Maritime & Mat Engn, Dept Mat Sci & Engn, Mekelweg 2, NL-2628 CD Delft, Netherlands. (creator_code:org_t)
- IOP Publishing, 2023
- 2023
- Engelska.
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Ingår i: Journal of Physics. - : IOP Publishing. - 2515-7655. ; 5:3
- Relaterad länk:
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- 2D materials
- Janus Al-based monochalcogenides
- electronic properties
- optical properties
- photocatalytic HER
- thermoelectric properties
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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