Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation
文献类型：期刊论文
| 作者 | Shi, Weimei1,2; Chen, Qifeng3; Xu, Yao1; Wu, Dong1; Huo, Chun-fang1 |
| 刊名 | JOURNAL OF SOLID STATE CHEMISTRY
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000293802400013 |
| 出版者 | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| 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. |
入库方式： OAI收割
来源：化学研究所
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