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Electronic Structures and Optical Properties of BiOX (X = F, Cl, Br, I) via DFT Calculations
Huang, Wen Lai; Huang, WL
2009-09-01
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN0192-8651
Volume30Issue:12Pages:1882-1891
AbstractBased 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
KeywordDensity Functional Theory Bismuth Oxyhalide Band Structure Density Of States Optical Properties
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1002/jcc.21191
Indexed BySCI
Language英语
WOS KeywordPHOTOCATALYTIC ACTIVITY ; D(10) CONFIGURATION ; WATER DECOMPOSITION ; POPULATION ANALYSIS ; BISMUTH ; METHANE ; OXYCHLORIDES ; SURFACES ; ETHYLENE ; CATALYST
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000268150400012
Citation statistics
Cited Times:74[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6596
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 100190, Peoples R China
Recommended Citation
GB/T 7714
Huang, Wen Lai,Huang, WL. 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,&Huang, WL.(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,et al."Electronic Structures and Optical Properties of BiOX (X = F, Cl, Br, I) via DFT Calculations".JOURNAL OF COMPUTATIONAL CHEMISTRY 30.12(2009):1882-1891.
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