First-Principles Study on Direct Z-Scheme SnC/SnS<sub>2</sub> Heterostructures for Photocatalytic Water Splitting
Direct Z-scheme heterojunctions are known for their unique carrier mobility mechanism, which significantly improves photocatalytic water splitting efficiency. In this study, we use first-principles simulations to determine the stability, electrical, and photocatalytic properties of a SnC/SnS<sub&...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-05-01
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| Series: | Chemistry |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2624-8549/7/3/76 |
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| Summary: | Direct Z-scheme heterojunctions are known for their unique carrier mobility mechanism, which significantly improves photocatalytic water splitting efficiency. In this study, we use first-principles simulations to determine the stability, electrical, and photocatalytic properties of a SnC/SnS<sub>2</sub> heterojunction. Analyses of the projected energy band and state density demonstrate that the SnC/SnS<sub>2</sub> heterojunction exhibits an indirect band gap of 0.80 eV and a type-II band alignment. Analysis of its work function shows that the SnC/SnS<sub>2</sub> heterojunction has a built-in electric field pointing from the SnC monolayer to the SnS<sub>2</sub> monolayer. The band edge position and the differential charge density indicate that the SnC/SnS<sub>2</sub> heterostructure exhibits a Z-scheme photocatalytic mechanism. Furthermore, the SnC/SnS<sub>2</sub> heterojunction exhibits excellent visible-light absorption and high solar-to-hydrogen efficiency of 32.8%. It is found that the band gap and light absorption of the heterojunction can be effectively tuned by biaxial strain. These results demonstrate that the fabricated SnC/SnS<sub>2</sub> heterojunction has significant photocatalysis potential. |
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| ISSN: | 2624-8549 |