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Janus Ga2SeTe and I...
Janus Ga2SeTe and In2SeTe nanosheets : Excellent photocatalysts for hydrogen production under neutral pH
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- Bouziani, Ilyas (författare)
- Moulay Ismail Univ Meknes, Fac Sci, Phys Dept, Lab Phys Mat & Modelisat Syst,LP2MS Unite Associee, BP 11201, Meknes, Morocco.
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- Essaoudi, Ismail (författare)
- Moulay Ismail Univ Meknes, Fac Sci, Phys Dept, Lab Phys Mat & Modelisat Syst,LP2MS Unite Associee, BP 11201, Meknes, Morocco.
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- Ainane, Abdelmajid (författare)
- Moulay Ismail Univ Meknes, Fac Sci, Phys Dept, Lab Phys Mat & Modelisat Syst,LP2MS Unite Associee, BP 11201, Meknes, Morocco.;Max Planck Inst Phys Complexer Syst, Nothnitzer Str, D-01187 Dresden, Germany.
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- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,Materialteori,Indian Inst Technol Ropar, Dept Phys, Rupnagar 140001, Punjab, India.,Condensed Matter Theory Grp
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Moulay Ismail Univ Meknes, Fac Sci, Phys Dept, Lab Phys Mat & Modelisat Syst,LP2MS Unite Associee, BP 11201, Meknes, Morocco Moulay Ismail Univ Meknes, Fac Sci, Phys Dept, Lab Phys Mat & Modelisat Syst,LP2MS Unite Associee, BP 11201, Meknes, Morocco.;Max Planck Inst Phys Complexer Syst, Nothnitzer Str, D-01187 Dresden, Germany. (creator_code:org_t)
- Elsevier, 2023
- 2023
- Engelska.
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Ingår i: International journal of hydrogen energy. - : Elsevier. - 0360-3199 .- 1879-3487. ; 48:43, s. 16358-16369
- Relaterad länk:
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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
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Nyckelord
- Hydrogen production
- Water splitting
- Photocatalysis
- Janus nanosheets
- Internal electric field
- Group-IIIA monochalcogenide
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- art (ämneskategori)
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