Structural and electronic properties of BiOX (X = F, Cl, Br, I) considering Bi 5f states

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	Structural and electronic properties of BiOX (X = F, Cl, Br, I) considering Bi 5f states
	Huang, Wen Lai; Zhu, Qingshan
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2009-10-01
卷号	46 期号:4 页码:1076-1084
关键词	Density functional theory Bismuth oxyhalide Electronic structure Relaxation Photocatalyst
ISSN号	0927-0256
通讯作者	Huang, WL
英文摘要	Density 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.
WOS标题词	Science & Technology ; Technology
类目[WOS]	Materials Science, Multidisciplinary
研究领域[WOS]	Materials Science
关键词[WOS]	BRILLOUIN-ZONE INTEGRATIONS ; DENSITY-FUNCTIONAL THEORY ; CHLORIDE OXIDE CATALYSTS ; OXIDATIVE DEHYDROGENATION ; PHOTOCATALYSTS ; BISMUTH ; LANTHANUM ; DEFECTS ; METHANE ; ETHANE
收录类别	SCI
语种	英语
WOS记录号	WOS:000271024000039
公开日期	2013-11-29
内容类型	期刊论文
版本	出版稿
源URL	[http://ir.ipe.ac.cn/handle/122111/6571]
专题	过程工程研究所_多相复杂系统国家重点实验室
作者单位	Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Huang, Wen Lai,Zhu, Qingshan. 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.(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.