The nature of electron lone pairs in BiVO4

D. J. Payne, M. D.M. Robinson, R. G. Egdell, A. Walsh, J. McNulty, K. E. Smith, L. F.J. Piper

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Abstract

The electronic structure of BiVO4 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.

Original languageEnglish
Article number212110
JournalApplied Physics Letters
Volume98
Issue number21
DOIs
Publication statusPublished - 2011 May 23

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

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    Payne, D. J., Robinson, M. D. M., Egdell, R. G., Walsh, A., McNulty, J., Smith, K. E., & Piper, L. F. J. (2011). The nature of electron lone pairs in BiVO4. Applied Physics Letters, 98(21), [212110]. https://doi.org/10.1063/1.3593012