| DFT Calculations on the Electronic Structures of BiOX (X = F, Cl, Br, I) Photocatalysts With and Without Semicore Bi 5d States | |
| Huang, Wen Lai; Zhu, Qingshan; Huang, WL | |
| 2009-01-30 | |
| Source Publication | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| ISSN | 0192-8651 |
| Volume | 30Issue:2Pages:183-190 |
| Abstract | The electronic structures of BiOX (X = F, Cl, Bi-, I) photocalalysts have been calculated with and without Bi 5d states using the experimental lattice parameters, via the plane-wave pseudopotential method based oil density functional theory (DFT). BiOF exhibits a direct band gap of 3.22 or 3.12 eV corresponding to the adoption of Bi 5d states or not. The indirect band gaps of BiOCl, BiOBr, and BiOI are 2.80, 2.36, and 1.75 eV, respectively, if calculated with Bi 5d states, whereas the absence of Bi 5d states reduces them to 2.59, 2.13, and 1.53 eV successively. The Calculated gap characteristics and the falling trend of gap width with the increasing X atomic number agree with the experimental results, despite the common DFT underestimation of gap values. The shapes of valence-band tops and conduction-band bottoms are almost independent of the involvement of Bi 5d states. The indirect characteristic becomes more remarkable, and the conduction-band bottom flattens in the sequence of BiOCl, BiOBr, and BiOI. Both O 2p and X np (n = 2, 3, 4, and 5 for X = F, Cl, Br, and I, respectively) states dominate the valence hands, whereas Bi 6p states contribute the most to the Conduction hands. With the growing X atomic number, the localized X np states shift closer toward the valence-band tops, and the valence and conduction bandwidths evolve in opposite trends. Atomic and bond populations have also been explored to elucidate the atomic interactions, along with the spatial distribution of orbital density. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 183-190, 2009 |
| Keyword | Density Functional Theory Bismuth Oxyhalide Band Structure Density Of States Photocatalyst |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences |
| DOI | 10.1002/jcc.21055 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | POPULATION ANALYSIS |
| WOS Research Area | Chemistry |
| WOS Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000262198400002 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Version | 出版稿 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/6756 |
| Collection | 多相复杂系统国家重点实验室 |
| Corresponding Author | Huang, WL |
| Affiliation | Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100080, Peoples R China |
| Recommended Citation GB/T 7714 | Huang, Wen Lai,Zhu, Qingshan,Huang, WL. DFT Calculations on the Electronic Structures of BiOX (X = F, Cl, Br, I) Photocatalysts With and Without Semicore Bi 5d States[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2009,30(2):183-190. |
| APA | Huang, Wen Lai,Zhu, Qingshan,&Huang, WL.(2009).DFT Calculations on the Electronic Structures of BiOX (X = F, Cl, Br, I) Photocatalysts With and Without Semicore Bi 5d States.JOURNAL OF COMPUTATIONAL CHEMISTRY,30(2),183-190. |
| MLA | Huang, Wen Lai,et al."DFT Calculations on the Electronic Structures of BiOX (X = F, Cl, Br, I) Photocatalysts With and Without Semicore Bi 5d States".JOURNAL OF COMPUTATIONAL CHEMISTRY 30.2(2009):183-190. |
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| 20131211-224-复件 2105（508KB） | 限制开放 | CC BY-NC-SA | Application Full Text | |||
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