1. The nature of electron lone pairs in BiVO4.
- Author
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Payne, D. J., Robinson, M. D. M., Egdell, R. G., Walsh, A., McNulty, J., Smith, K. E., and Piper, L. F. J.
- Subjects
X-rays ,PHOTOELECTRONS ,X-ray absorption near edge structure ,DENSITY functionals ,ELECTRONS ,OXIDES - Abstract
The electronic structure of BiVO
4 has been studied by x-ray photoelectron, x-ray absorption, and x-ray emission spectroscopies, in comparison with density functional theory calculations. Our results confirm both the direct band gap of 2.48 eV and that the Bi 6s electrons hybridize with O 2p to form antibonding 'lone pair' states at the top of the valence band. The results highlight the suitability of combining s2 and d0 cations to produce photoactive ternary oxides. [ABSTRACT FROM AUTHOR]- Published
- 2011
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