Effect of non-metal elements (B, C, N, F, P, S) mono-doping as anions on electronic structure of SrTiO3

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	Effect of non-metal elements (B, C, N, F, P, S) mono-doping as anions on electronic structure of SrTiO3
	Zhang, Chao 1,2; Jia, Yongzhong 1; Jing, Yan 1; Yao, Ying 1; Ma, Jun 1; Sun, Jinhe 1
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2013-11-01
卷号	79 页码:69-74
关键词	First Principles Electronic Structure Non-metal Mono-doping Srtio3
文献子类	Article
英文摘要	We present first-principles density-functional calculation for the electric properties of boron (B)-, carbon (C)-, nitrogen (N)-, fluorine (F)-, phosphorus (P)-, and sulfur (S)-doped SrTiO3. The obtained results indicate that the bands originating from B (C, N, F) 2p or P 3p states appear in the band gap of SrTiO3, but the mixing of B (C, N, F) 2p or P 3p states with O 2p states is too weak to produce a significant band gap narrowing. Only in S-doped SrTiO3 case, the S 3p states mix well with the O 2p states and increase the width of valence-band (VB) of SrTiO3 which can produce the really band gap narrowing. Our results fully explain the absorption of visible light is due to the B (C, N, F) 2p or P 3p isolate states above the VB maximum of SrTiO3, while for S-doped SrTiO3 the visible light absorbance originating from the mixing of S 3p states with O 2p states which causing the band gap narrowing. We also propose that N (S)-doped SriO(3) would be the best choice for single anion doping SrTiO3, while the B (C, P) elements may be the better candidates for co-doping. (C) 2013 Elsevier B. V. All rights reserved.
WOS关键词	VISIBLE-LIGHT ; DOPED TIO2 ; PHOTOCATALYTIC ACTIVITY ; ANATASE TIO2 ; TITANIUM-DIOXIDE ; WATER ; 1ST-PRINCIPLES ; OXIDES ; DFT
WOS研究方向	Materials Science
语种	英语
WOS记录号	WOS:000324471100010
内容类型	期刊论文
源URL	[http://ir.isl.ac.cn/handle/363002/4430]
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.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Chao,Jia, Yongzhong,Jing, Yan,et al. Effect of non-metal elements (B, C, N, F, P, S) mono-doping as anions on electronic structure of SrTiO3[J]. COMPUTATIONAL MATERIALS SCIENCE,2013,79:69-74.
APA	Zhang, Chao,Jia, Yongzhong,Jing, Yan,Yao, Ying,Ma, Jun,&Sun, Jinhe.(2013).Effect of non-metal elements (B, C, N, F, P, S) mono-doping as anions on electronic structure of SrTiO3.COMPUTATIONAL MATERIALS SCIENCE,79,69-74.
MLA	Zhang, Chao,et al."Effect of non-metal elements (B, C, N, F, P, S) mono-doping as anions on electronic structure of SrTiO3".COMPUTATIONAL MATERIALS SCIENCE 79(2013):69-74.