Electronic structures of relaxed BiOX (X = F, Cl, Br, I) photocatalysts

被引:163
作者
Huang, Wen Lai [1 ]
Zhu, Qingshan [1 ]
机构
[1] Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100080, Peoples R China
基金
中国国家自然科学基金;
关键词
Density functional theory; Bismuth oxyhalide; Band structure; Density of states; Photocatalyst;
D O I
10.1016/j.commatsci.2008.03.005
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
For photocatalysts BiOX (X = F, Cl, Br, I), the atomic sites have been relaxed and the electronic structures have been calculated via the density functional theory (DFT) with or without the adoption of Bi 5d states. BiOF exhibits a direct band gap while the other three species present the indirect feature. The consideration of Bi 5d states results in apparent expansion of the gaps, which are closer to the experimental results. The transition positions are almost independent of the incorporation of Bi 5d states, and the conduction-band bottom flattens with the increase in X atomic number. Both O 2p and X np (n = 2, 3, 4 and 5 for X = F, Cl, Br and I, respectively) states dominate the valence-bands while Bi 6p states contribute most to the conduction-bands. The density peak of the localized X np states in the valence-band shifts towards the valence-band top with the increasing X atomic number, along with certain changes in the valence and conduction bandwidths. Atomic and bond populations, as well as the spatial distribution of orbital density have also been investigated. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码:1101 / 1108
页数:8
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