Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation

doi:10.1016/j.jssc.2011.05.056

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	Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation
	Shi, Weimei 1,2; Chen, Qifeng 3; Xu, Yao 1; Wu, Dong 1; Huo, Chun-fang 1
刊名	JOURNAL OF SOLID STATE CHEMISTRY
	2011-08-01
卷号	184 期号:8 页码:1983-1988
关键词	First-principles Tio2 Dopants Energetic And Electronic Properties Photoactivity
ISSN号	0022-4596
DOI	10.1016/j.jssc.2011.05.056
英文摘要	A first-principles calculation based on the density functional theory (DFT) was used to investigate the energetic and electronic properties of Si-doped anatase TiO2 with various silicon concentrations. The theoretical calculations showed that with Si-doping the valence band and conduction band of TiO2 became hybrid ones with large dispersion, which could benefit the mobility of the photo-generated carriers. This result is in agreement with the experimental reports. At lower doping levels, the band gap of Si-doped anatase TiO2 decreases about 0.2 eV. With the increase of silicon concentration, the band gap increases gradually and larger formation energies are required during the synthesis of Si-doped TiO2. (C) 2011 Elsevier Inc. All rights reserved.
语种	英语
出版者	ACADEMIC PRESS INC ELSEVIER SCIENCE
WOS记录号	WOS:000293802400013
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/71731]
专题	中国科学院化学研究所
通讯作者	Xu, Yao
作者单位	1.Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst Chem, CAS Key Lab Photochem, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Shi, Weimei,Chen, Qifeng,Xu, Yao,et al. Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation[J]. JOURNAL OF SOLID STATE CHEMISTRY,2011,184(8):1983-1988.
APA	Shi, Weimei,Chen, Qifeng,Xu, Yao,Wu, Dong,&Huo, Chun-fang.(2011).Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation.JOURNAL OF SOLID STATE CHEMISTRY,184(8),1983-1988.
MLA	Shi, Weimei,et al."Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation".JOURNAL OF SOLID STATE CHEMISTRY 184.8(2011):1983-1988.