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题名: DFT study on electronic structure and optical properties of N-doped,S-doped, and N/S co-doped SrTiO3
作者: Zhang, Chao ;  Jia, Yongzhong ;  景燕 ;  姚颖 ;  马军 ;  孙进贺
刊名: PHYSICA B-CONDENSED MATTER
出版日期: 2012
卷号: 407, 期号:24, 页码:4649-4654
关键词: First principles ;  Electronic structure ;  Optical properties ;  N/S
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. 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.
收录类别: SCI
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内容类型: 期刊论文
URI标识: http://ir.isl.ac.cn/handle/363002/2013
Appears in Collections:青海盐湖研究所知识仓储(2014年之前)_期刊论文

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Recommended Citation:
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.
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