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; Jia, Yongzhong; Jing, Yan; Yao, Ying; Ma, Jun; Sun, Jinhe
	2012
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	407 期号:24 页码:4649-4654
关键词	First Principles Electronic Structure Optical Properties N/s
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. 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.
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/2013
专题	青海盐湖研究所知识仓储
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.