Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 25, Issue 16, Pages 11169-11175Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d3cp00398a
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In this study, the structural, opto-electronic, and photocatalytic properties of GeC-MX2 (M = Mo, W, X = S, Se) van der Waals heterostructures for photocatalysis were systematically investigated using first-principles computations. The results showed that the GeC-MX2 heterostructures could absorb visible light and allow for continuous separation of photogenerated electron-hole pairs. The induced electric field at the interface between the GeC and MX2 monolayers was essential for preventing the recombination of photogenerated charges. Additionally, the band-edge locations suggested that GeC-MX2 heterostructures could be utilized as a photocatalyst for water splitting. Overall, the opto-electronic properties of these novel GeC-MX2 heterostructures made them suitable for future photocatalysis applications.
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.
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