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

CORC > 青海盐湖研究所 > 中国科学院青海盐湖研究所 > 青海盐湖研究所知识仓储

	DFT study on electronic structure and optical properties of N-doped, S-doped, and N/S co-doped SrTiO3
	Zhang, Chao 1,2; Jia, Yongzhong 1; Jing, Yan 1; Yao, Ying 1; Ma, Jun 1; Sun, Jinhe 1
刊名	PHYSICA B-CONDENSED MATTER
	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.