ICCAS OpenIR
Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation
Shi, Weimei1,2; Chen, Qifeng3; Xu, Yao1; Wu, Dong1; Huo, Chun-fang1
2011-08-01
Source PublicationJOURNAL OF SOLID STATE CHEMISTRY
ISSN0022-4596
Volume184Issue:8Pages:1983-1988
AbstractA 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.
KeywordFirst-principles Tio2 Dopants Energetic And Electronic Properties Photoactivity
DOI10.1016/j.jssc.2011.05.056
Indexed BySCI
Language英语
WOS IDWOS:000293802400013
PublisherACADEMIC PRESS INC ELSEVIER SCIENCE
Citation statistics
Cited Times:25[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/71732
Collection中国科学院化学研究所
Corresponding AuthorXu, Yao
Affiliation1.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
Recommended Citation
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.
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