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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 PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN0192-8651
Volume30Issue:2Pages:183-190
AbstractThe 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
KeywordDensity Functional Theory Bismuth Oxyhalide Band Structure Density Of States Photocatalyst
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1002/jcc.21055
Indexed BySCI
Language英语
WOS KeywordPOPULATION ANALYSIS
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000262198400002
Citation statistics
Cited Times:112[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6756
Collection多相复杂系统国家重点实验室
Corresponding AuthorHuang, WL
AffiliationChinese 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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