Density functional theory study on electronic and photocatalytic properties of orthorhombic AgInS2
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- 作者：Jianjun Liua ; jjliu@chnu.edu.cn" class="auth_mail ; Shifu Chenb ; chshifu@chnu.edu.cn" class="auth_mail ; Qinzhuang Liua ; Yongfa Zhuc ; Yanfeng Lua
- 关键词：Orthorhombic AgInS2 ; Ab initio calculations ; Band structure ; Photocatalytic properties
- 刊名：Computational Materials Science
- 出版年：August 2014
- 年：2014
- 卷：91
- 期：Complete
- 页码：159-164
- 全文大小：1787 K
文摘
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Band gap of AgInS2 is calculated accurately based on B3LYP hybrid functional.
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AgInS2 has strong oxidation and reduction ability under visible light irradiation.
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The distortion of AgS4, InS4 tetrahedra promotes the separation of electron–hole pairs.
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The lighter effective masses facilitate the migration of photogenerated carriers.