CAS OpenIR  > 多相复杂系统国家重点实验室
Structural and electronic properties of BiOX (X = F, Cl, Br, I) considering Bi 5f states
Huang, Wen Lai; Zhu, Qingshan; Huang, WL
2009-10-01
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume46Issue:4Pages:1076-1084
AbstractDensity 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.
KeywordDensity Functional Theory Bismuth Oxyhalide Electronic Structure Relaxation Photocatalyst
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1016/j.commatsci.2009.05.016
Indexed BySCI
Language英语
WOS KeywordBRILLOUIN-ZONE INTEGRATIONS ; DENSITY-FUNCTIONAL THEORY ; CHLORIDE OXIDE CATALYSTS ; OXIDATIVE DEHYDROGENATION ; PHOTOCATALYSTS ; BISMUTH ; LANTHANUM ; DEFECTS ; METHANE ; ETHANE
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000271024000039
Citation statistics
Cited Times:27[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6571
Collection多相复杂系统国家重点实验室
Corresponding AuthorHuang, WL
AffiliationChinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Huang, Wen Lai,Zhu, Qingshan,Huang, WL. 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,&Huang, WL.(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.
Files in This Item:
File Name/Size DocType Version Access License
20131129-49-复件 1-s2.(1043KB) 限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Huang, Wen Lai]'s Articles
[Zhu, Qingshan]'s Articles
[Huang, WL]'s Articles
Baidu academic
Similar articles in Baidu academic
[Huang, Wen Lai]'s Articles
[Zhu, Qingshan]'s Articles
[Huang, WL]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Huang, Wen Lai]'s Articles
[Zhu, Qingshan]'s Articles
[Huang, WL]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.