A first principles study of structural and optoelectronic properties and photocatalytic performance of GeC-MX2 (M = Mo and W; X = S and Se) van der Waals heterostructures

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F23%3A00366127" target="_blank" >RIV/68407700:21230/23:00366127 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/d3cp00398a" target="_blank" >https://doi.org/10.1039/d3cp00398a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d3cp00398a" target="_blank" >10.1039/d3cp00398a</a>

Result language
angličtina
Original language name
A first principles study of structural and optoelectronic properties and photocatalytic performance of GeC-MX2 (M = Mo and W; X = S and Se) van der Waals heterostructures
Original language description
Two-dimensional (2D) materials have received enormous attention as photocatalysts for hydrogen production to address the worldwide energy crisis. In this study, we employed first-principles computations to systematically investigate the structural, opto-electronic, and photocatalytic properties of novel GeC-MX2 (M = Mo, W, X = S, Se) van der Waals (vdW) heterostructures for photocatalysis applications. Our results reveal that the GeC-MX2 heterostructures can absorb visible light. The type-II band alignment in GeC-MoS2 and GeC-WS2 enables the photogenerated electron-hole pairs to be separated continuously. The electron transfer from the GeC monolayer to MX2 monolayer leads to a large built-in electric field at the interface. This induced electric field is essential for preventing the recombination of photogenerated charges. Moreover, the band-edge locations suggest that GeC-MX2 heterostructures can be utilized as a photocatalyst for water splitting. Finally, the opto-electronic properties of these novel GeC-MX2 heterostructures facilitate their practical utilization in future photocatalysis applications.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/EF16_026%2F0008396" target="_blank" >EF16_026/0008396: Novel nanostructures for engineering applications enabled by emerging techniques supported by advanced simulations</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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