Electronic Structures and Optical Properties of BiOX (X = F, Cl, Br, I) via DFT Calculations
文献类型：期刊论文
| 作者 | Huang, Wen Lai |
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2009-09-01 |
| 卷号 | 30期号:12页码:1882-1891 |
| 关键词 | density functional theory bismuth oxyhalide band structure density of states optical properties |
| ISSN号 | 0192-8651 |
| 通讯作者 | Huang, WL |
| 英文摘要 | Based on the density functional theory (DFT), the lattice constants and atomic positions of BiOX (X = E Cl, Br, I) species have been optimized, and the electronic and optical properties of the relaxed species have been calculated, with Bi 5d states considered or not. Relaxation generally results in the shrinkage in a and the expansion of c. Relaxed BiOCl, BiOBr, and BiOI present indirect band gaps, whereas BiOF exhibits a direct or somewhat indirect band-gap feature corresponding to the relaxation and calculation with the Bi 5d states or not. The bottom of the conduction band is quite flat for relaxed BiOI, and apparently flat in BiOBr, and shows observable flatness in BiOCl as well when considering the Bi 5d states. The top of the valence band is rather even as well for some species. The obtained maximum gaps for relaxed BiOF, BiOCI, BiOBr, and BiOI are 3.34, 2.92, 2.65, and 1.75 eV, respectively. The density peak of X tip states in the valence band shifts toward the valence band maximum with the increasing X atomic number. The bandwidths, atomic charges, bond orders. and orbital density have also been investigated along with some optical properties. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 1882-1891, 2009 |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Multidisciplinary |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | PHOTOCATALYTIC ACTIVITY ; D(10) CONFIGURATION ; WATER DECOMPOSITION ; POPULATION ANALYSIS ; BISMUTH ; METHANE ; OXYCHLORIDES ; SURFACES ; ETHYLENE ; CATALYST |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000268150400012 |
| 公开日期 | 2013-12-05 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6596]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Wen Lai. Electronic Structures and Optical Properties of BiOX (X = F, Cl, Br, I) via DFT Calculations[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2009,30(12):1882-1891. |
| APA | Huang, Wen Lai.(2009).Electronic Structures and Optical Properties of BiOX (X = F, Cl, Br, I) via DFT Calculations.JOURNAL OF COMPUTATIONAL CHEMISTRY,30(12),1882-1891. |
| MLA | Huang, Wen Lai."Electronic Structures and Optical Properties of BiOX (X = F, Cl, Br, I) via DFT Calculations".JOURNAL OF COMPUTATIONAL CHEMISTRY 30.12(2009):1882-1891. |
入库方式： OAI收割
来源：过程工程研究所
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