Electronic structures of relaxed BiOX (X = F, Cl, Br, I) photocatalysts
文献类型：期刊论文
| 作者 | Huang, Wen Lai; Zhu, Qingshan |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2008-10-01 |
| 卷号 | 43期号:4页码:1101-1108 |
| 关键词 | Density functional theory Bismuth oxyhalide Band structure Density of states Photocatalyst |
| ISSN号 | 0927-0256 |
| 其他题名 | Comput. Mater. Sci. |
| 中文摘要 | For photocatalysts BiOX (X = F, Cl, Br, I), the atomic sites have been relaxed and the electronic structures have been calculated via the density functional theory (DFT) with or without the adoption of Bi 5d states. BiOF exhibits a direct band gap while the other three species present the indirect feature. The consideration of Bi 5d states results in apparent expansion of the gaps, which are closer to the experimental results. The transition positions are almost independent of the incorporation of Bi 5d states, and the conduction-band bottom flattens with the increase in X atomic number. Both O 2p and X np (n = 2, 3, 4 and 5 for X = F, Cl, Br and I, respectively) states dominate the valence-bands while Bi 6p states contribute most to the conduction-bands. The density peak of the localized X np states in the valence-band shifts towards the valence-band top with the increasing X atomic number, along with certain changes in the valence and conduction bandwidths. Atomic and bond populations, as well as the spatial distribution of orbital density have also been investigated. (C) 2008 Elsevier B.V. All rights reserved. |
| 英文摘要 | For photocatalysts BiOX (X = F, Cl, Br, I), the atomic sites have been relaxed and the electronic structures have been calculated via the density functional theory (DFT) with or without the adoption of Bi 5d states. BiOF exhibits a direct band gap while the other three species present the indirect feature. The consideration of Bi 5d states results in apparent expansion of the gaps, which are closer to the experimental results. The transition positions are almost independent of the incorporation of Bi 5d states, and the conduction-band bottom flattens with the increase in X atomic number. Both O 2p and X np (n = 2, 3, 4 and 5 for X = F, Cl, Br and I, respectively) states dominate the valence-bands while Bi 6p states contribute most to the conduction-bands. The density peak of the localized X np states in the valence-band shifts towards the valence-band top with the increasing X atomic number, along with certain changes in the valence and conduction bandwidths. Atomic and bond populations, as well as the spatial distribution of orbital density have also been investigated. (C) 2008 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] | POPULATION ANALYSIS |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000260916900068 |
| 公开日期 | 2013-10-08 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/2771]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Wen Lai,Zhu, Qingshan. Electronic structures of relaxed BiOX (X = F, Cl, Br, I) photocatalysts[J]. COMPUTATIONAL MATERIALS SCIENCE,2008,43(4):1101-1108. |
| APA | Huang, Wen Lai,&Zhu, Qingshan.(2008).Electronic structures of relaxed BiOX (X = F, Cl, Br, I) photocatalysts.COMPUTATIONAL MATERIALS SCIENCE,43(4),1101-1108. |
| MLA | Huang, Wen Lai,et al."Electronic structures of relaxed BiOX (X = F, Cl, Br, I) photocatalysts".COMPUTATIONAL MATERIALS SCIENCE 43.4(2008):1101-1108. |
入库方式： OAI收割
来源：过程工程研究所
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