| 引用本文格式: Hu Xin-Hua,Liao Yang-Fang. First principles investigation of the photocatalytic water splitting property of monolayer Janus Ga2SSe [J]. J. At. Mol. Phys., 2025, 42: 031007 (in Chinese) [胡新华,廖杨芳. 单层Janus Ga2SSe光催化水解性质的第一性原理研究 [J]. 原子与分子物理学报, 2025, 42(3): 031007] |
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| 单层Janus Ga2SSe光催化水解性质的第一性原理研究 |
| First principles investigation of the photocatalytic water splitting property of monolayer Janus Ga2SSe |
| 摘要点击 209 全文点击 47 投稿时间：2023-08-31 修订日期：2023-09-12 |
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| DOI编号
10.19855/j.1000-0364.2025.031007 |
| 中文关键词
Janus材料 光催化水解 第一性原理 |
| 英文关键词
Janus material photocatalytic water splitting first principles |
| 基金项目
贵州省科技计划项目(黔科合基础[2019]1225号 |
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| 中文摘要
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| 光催化水解制氢为解决能源危机和环境污染问题提供了一种可行的策略。本文通过第一性原理计算，提出了单层Janus Ga2SSe是一种有效的水解光催化剂。结构稳定性分析表明，单层Janus Ga2SSe具有能量和动力学稳定性。电子性质表明，单层Janus Ga2SSe属于间接带隙半导体，有利于降低载流子的复合几率。光催化性能分析表明，单层Janus Ga2SSe的能带边缘位置适合PH=0-14宽范围的光催化水解。此外，单层Janus Ga2SSe具有较高的紫外光和可见光吸收、较大的内建电场、较小的载流子有效质量保证了光生载流子有效分离并快速迁移到反应活性位点参与水的氧化还原反应。研究结果为单层Janus Ga2SSe的合成及其作为水解光催化剂的潜在应用提供了有价值的理论指导。 |
| 英文摘要
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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. |
