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Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations by Wen Lai Huang is a Chemistry article available to read on EtoBox.

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## Abstract Based on the density functional theory (DFT), the lattice constants and atomic positions of BiOX (X = F, 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, BiOCl, BiOBr, and BiOI are 3.34, 2.92, 2.65, and 1.75 eV, respectively. The density peak of X __n__p 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. © 2008

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Author

Wen Lai Huang

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2008

Language

EN

Field

Chemistry (Physical Sciences)