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- W4361761432 abstract "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." @default.
- W4361761432 created "2023-04-04" @default.
- W4361761432 creator A5037015805 @default.
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- W4361761432 date "2023-01-01" @default.
- W4361761432 modified "2023-10-14" @default.
- W4361761432 title "A first principles study of structural and optoelectronic properties and photocatalytic performance of GeC–MX<sub>2</sub> (M = Mo and W; X = S and Se) van der Waals heterostructures" @default.
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- W4361761432 doi "https://doi.org/10.1039/d3cp00398a" @default.
- W4361761432 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37039035" @default.
- W4361761432 hasPublicationYear "2023" @default.
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