| 光催化半导体Ag$lt;sub$gt;2$lt;/sub$gt;ZnSnS$lt;sub$gt;4$lt;/sub$gt;的第一性原理研究 |
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| 引用本文： | 黄丹,鞠志萍,李长生,姚春梅,郭进.光催化半导体Ag$lt;sub$gt;2$lt;/sub$gt;ZnSnS$lt;sub$gt;4$lt;/sub$gt;的第一性原理研究[J].物理学报,2014,63(24):247101-247101. |
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| 作者姓名： | 黄丹 鞠志萍 李长生 姚春梅 郭进 |
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| 作者单位： | 1. 湖南文理学院物理与电子科学学院, 常德 415000;2. 广西大学物理科学与工程技术学院, 广西高校新能源材料及相关技术重点实验室, 南宁 530004 |
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| 摘 要： | 通过基于密度泛函理论的第一性原理计算, 对光催化水解半导体Ag2ZnSnS4的改性方案做了理论研究. 在与同类化合物的带边位置比较后发现, Cu与Ge共掺杂能够在Ag2ZnSnS4中实现禁带宽度和带边位置的双重调节, 从而使其能带结构优化到光催化水解最为理想的状态. 另外, CuGaSe2 可与Ag2ZnSnS4形成type-Ⅱ型带阶结构, 制备它们的异质结同样可用于提升其光催化水解性能.
关键词：
光催化半导体
2ZnSnS4')" href="#">Ag2ZnSnS4
带阶
电子结构优化
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| 关 键 词： | 光催化半导体 Ag2ZnSnS4 带阶 电子结构优化 |
| 收稿时间： | 2014-07-21 |
First-principles study of Ag2ZnSnS4 as a photocatalyst |
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| Huang Dan,Ju Zhi-Ping,Li Chang-Sheng,Yao Chun-Mei,Guo Jin.First-principles study of Ag2ZnSnS4 as a photocatalyst[J].Acta Physica Sinica,2014,63(24):247101-247101. |
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| Authors: | Huang Dan Ju Zhi-Ping Li Chang-Sheng Yao Chun-Mei Guo Jin |
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| Abstract: | By using the first-principles calculation based on density functional theory, we propose some approaches to improving the efficiency for the photocatalyst Ag2ZnSnS4 from a theoretical aspect. Comparing its band edge positions with those of other similar compounds, we find that Cu, Ge codoping can adjust both the band gaps and band edge positions of Ag2ZnSnS4 at the same time, which can optimize its band structure for water splitting. In addition, Ag2ZnSnS4 has a type-Ⅱ band offset with another photocatalyst CuGaSe2. Preparation of its homojunction can also improve their efficiencies of photocatalysis hydrolyzation.
Keywords：
photocatalyst
2ZnSnS4')" href="#">Ag2ZnSnS4
band offset
electronic structure optimization |
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| Keywords: | photocatalyst Ag2ZnSnS4 band offset electronic structure optimization |
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