Structural and electronic properties of BiOX (X = F, Cl, Br, I) considering Bi 5f states
文献类型：期刊论文
| 作者 | Huang, Wen Lai; Zhu, Qingshan |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2009-10-01 |
| 卷号 | 46期号:4页码:1076-1084 |
| 关键词 | Density functional theory Bismuth oxyhalide Electronic structure Relaxation Photocatalyst |
| ISSN号 | 0927-0256 |
| 通讯作者 | Huang, WL |
| 英文摘要 | Density functional theory (DFT) calculations have been performed to investigate the structural and electronic properties of BiOX (X = F, Cl, Br, I) photocatalysts, considering the Bi 5f states. Comparing with our previous results without Bi 5f states, the present work conveys similar gap features and comparable gap widths for the unrelaxed species, but the relaxation here causes opposite directions of atomic displacements and different trends for band and gap widths. The unrelaxed BiOF exhibits a direct band gap of 3.25 eV, while the other three species present the indirect gaps of 2.62, 2.16 and 1.51, respectively. Atomic relaxation expands the above gaps to 3.41, 2.69, 2.21 and 1.62 eV correspondingly. Analyses based on wavefunction isosurfaces and decomposed orbitals reveal that at the valence-band tops, O 2p(z) and F 2p(z) states prevail in BiOF, O 2p(y) and X np(y) dominate in BiOCl and BiOBr, and the I 5p(x) state governs in BiOI. The conduction-band bottoms are composed mainly of the Bi 6p(z) orbital. (C) 2009 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Materials Science, Multidisciplinary |
| 研究领域[WOS] | Materials Science |
| 关键词[WOS] | BRILLOUIN-ZONE INTEGRATIONS ; DENSITY-FUNCTIONAL THEORY ; CHLORIDE OXIDE CATALYSTS ; OXIDATIVE DEHYDROGENATION ; PHOTOCATALYSTS ; BISMUTH ; LANTHANUM ; DEFECTS ; METHANE ; ETHANE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000271024000039 |
| 公开日期 | 2013-11-29 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6571]  |
| 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, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Wen Lai,Zhu, Qingshan. Structural and electronic properties of BiOX (X = F, Cl, Br, I) considering Bi 5f states[J]. COMPUTATIONAL MATERIALS SCIENCE,2009,46(4):1076-1084. |
| APA | Huang, Wen Lai,&Zhu, Qingshan.(2009).Structural and electronic properties of BiOX (X = F, Cl, Br, I) considering Bi 5f states.COMPUTATIONAL MATERIALS SCIENCE,46(4),1076-1084. |
| MLA | Huang, Wen Lai,et al."Structural and electronic properties of BiOX (X = F, Cl, Br, I) considering Bi 5f states".COMPUTATIONAL MATERIALS SCIENCE 46.4(2009):1076-1084. |
入库方式： OAI收割
来源：过程工程研究所
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