Origin of visible-light-induced photocatalytic properties of S-doped anatase TiO(2) by first-principles investigation

IMR OpenIR

	Origin of visible-light-induced photocatalytic properties of S-doped anatase TiO(2) by first-principles investigation
	Y. Cui; H. Du; L. S. Wen
	2009
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	149 期号:15-16 页码:634-637
摘要	Electronic structures and optical absorption spectra of S-doped anatase TiO(2) are calculated by means of the first-principles pseudopotential total energy method. Electronic structure analyses demonstrate that isolated S 3p states which appear on the upper edge of the valence band cause the narrowing of the band gap of S-doped TiO(2). These changes of electronic structure exert great influence on the optical responses of S-doped TiO(2). Our results are in line with recent experimental observations that the redshift of optical absorption could be attributed to these isolated S 3p states on the upper edge of the valence band of S-doped TiO(2). (C) 2009 Elsevier Ltd. All rights reserved.
部门归属	[cui, ying; du, hao; wen, lishi] chinese acad sci, inst met res, div surface engn mat, shenyang 110016, peoples r china. [cui, ying] chinese acad sci, grad sch, beijing 100039, peoples r china.;wen, ls (reprint author), chinese acad sci, inst met res, div surface engn mat, shenyang 110016, peoples r china;yingcui@imr.ac.cn lswen@imr.ac.cn
关键词	S-doped Tio(2) Electronic Structure Optical Properties Titanium-dioxide Electronic-structure Organic Pollutants Femtosecond Irradiation Degradation Dynamics Powders Gap
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31861
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Cui,H. Du,L. S. Wen. Origin of visible-light-induced photocatalytic properties of S-doped anatase TiO(2) by first-principles investigation[J]. Solid State Communications,2009,149(15-16):634-637.
APA	Y. Cui,H. Du,&L. S. Wen.(2009).Origin of visible-light-induced photocatalytic properties of S-doped anatase TiO(2) by first-principles investigation.Solid State Communications,149(15-16),634-637.
MLA	Y. Cui,et al."Origin of visible-light-induced photocatalytic properties of S-doped anatase TiO(2) by first-principles investigation".Solid State Communications 149.15-16(2009):634-637.