| Cite this article as: Hu Xin-Hua,Liao Yang-Fang. First principles investigation of the photocatalytic water splitting property of monolayer Janus Ga2SSe [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 031007 (in Chinese) |
| First principles investigation of the photocatalytic water splitting property of monolayer Janus Ga2SSe |
| Hits 236 Download times 129 Received:August 31, 2023 Revised:September 12, 2023 |
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| DOI
10.19855/j.1000-0364.2025.031007 |
| Key Words
Janus material photocatalytic water splitting first principles |
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| Abstract
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| Production of hydrogen from photocatalytic water splitting provides a feasible strategy to solve the energy crisis and environmental pollution problems. In this paper, it is proposed that monolayer Janus Ga2SSe is an efficient photocatalyst for water splitting by first principles calculation. The structural stability analysis shows that monolayer Janus Ga2SSe has energetic and dynamic stability. The electronic properties show that the monolayer Janus Ga2SSe is an indirect band gap semiconductor, which is conducive to reducing the recombination probability of carriers. The analysis of photocatalytic performance shows that the band edge position of monolayer Janus Ga2SSe is suitable for photocatalytic water splitting with the range of PH=0-14. In addition, the monolayer Janus Ga2SSe has high UV and visible light absorption, large internal electric field, and small carrier effective mass, which ensures the effective separation and rapid migration of photogenerated carriers to the reactive site to participate in the redox reaction of water. The results provide valuable theoretical guidance for the synthesis of monolayer Janus Ga2SSe and its potential application as a photocatalyst for water splitting. |
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