DFT study on electronic structure and optical properties of N-doped, S-doped, and N/S co-doped SrTiO3 | |
Zhang, Chao1,2; Jia, Yongzhong1; Jing, Yan1; Yao, Ying1; Ma, Jun1; Sun, Jinhe1 | |
刊名 | PHYSICA B-CONDENSED MATTER
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2012-12-15 | |
卷号 | 407期号:24页码:4649-4654 |
关键词 | First Principles Electronic Structure Optical Properties N/s Co-doping Srtio3 |
文献子类 | Article |
英文摘要 | The electronic structures and optical properties of N-doped, S-doped and N/S co-doped SrTiO3 have been investigated on the basis of density functional theory (DFT) calculations. Through band structure calculation, the top of the valence band is made up of the O 2p states for the pure SrTiO3. When N and S atoms were introduced into SrTiO3 lattice at O site, the electronic structure analysis shows that the doping of N and S atoms could substantially lower the band gap of SrTiO3 by the presence of an impurity state of N 2p on the upper edge of the valence band and S 2p states hybrid with O 2p states, respectively. When the N/S co-doped, the energy gap has further narrowing compared with only N or S doped SrTiO3. The calculations of optical properties also indicate a high photo response for visible light for N/S co-doped SrTiO3. Besides, we find a new impurity state which separates from the O 2p states could improve the photocatalytic efficiency and we also propose a model for light electron-hole transportation which can explain the experiment results well. All these conclusions are in agreement with the recent experimental results. (C) 2012 Elsevier B.V. All rights reserved. |
WOS关键词 | PHOTOCATALYTIC ACTIVITY ; CODOPED SRTIO3 ; VISIBLE-LIGHT |
WOS研究方向 | Physics |
语种 | 英语 |
WOS记录号 | WOS:000311026800008 |
内容类型 | 期刊论文 |
源URL | [http://ir.isl.ac.cn/handle/363002/5575] ![]() |
专题 | 青海盐湖研究所_青海盐湖研究所知识仓储 青海盐湖研究所_盐湖资源综合利用工程技术中心 |
作者单位 | 1.Chinese Acad Sci, Qinghai Inst Salt Lakes, Xining 810008, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China |
推荐引用方式 GB/T 7714 | Zhang, Chao,Jia, Yongzhong,Jing, Yan,et al. DFT study on electronic structure and optical properties of N-doped, S-doped, and N/S co-doped SrTiO3[J]. PHYSICA B-CONDENSED MATTER,2012,407(24):4649-4654. |
APA | Zhang, Chao,Jia, Yongzhong,Jing, Yan,Yao, Ying,Ma, Jun,&Sun, Jinhe.(2012).DFT study on electronic structure and optical properties of N-doped, S-doped, and N/S co-doped SrTiO3.PHYSICA B-CONDENSED MATTER,407(24),4649-4654. |
MLA | Zhang, Chao,et al."DFT study on electronic structure and optical properties of N-doped, S-doped, and N/S co-doped SrTiO3".PHYSICA B-CONDENSED MATTER 407.24(2012):4649-4654. |
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