DFT study on electronic structure and optical properties of N-doped, S-doped, and N/S co-doped SrTiO3

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	DFT study on electronic structure and optical properties of N-doped, S-doped, and N/S co-doped SrTiO3
	Zhang, Chao 1,2; Jia, Yongzhong1 ; Jing, Yan1 ; Yao, Ying1 ; Ma, Jun 1; Sun, Jinhe1
	2012-12-15
发表期刊	PHYSICA B-CONDENSED MATTER
卷号	407 期号:24 页码:4649-4654
关键词	First Principles Electronic Structure Optical Properties N/s Co-doping Srtio3
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.
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/5575
专题	青海盐湖研究所知识仓储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.