The nature of electron lone pairs in BiVO 4

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

Research output: Contribution to journalArticle

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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 s 2 and d 0 cations to produce photoactive ternary oxides.

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

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x ray absorption
photoelectrons
electrons
x rays
density functional theory
electronic structure
valence
cations
oxides
spectroscopy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Cite this

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 BiVO 4 Applied Physics Letters, 98(21), [212110]. https://doi.org/10.1063/1.3593012
Payne, D. J. ; Robinson, M. D.M. ; Egdell, R. G. ; Walsh, Aron ; McNulty, J. ; Smith, K. E. ; Piper, L. F.J. / The nature of electron lone pairs in BiVO 4 In: Applied Physics Letters. 2011 ; Vol. 98, No. 21.
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Payne, DJ, Robinson, MDM, Egdell, RG, Walsh, A, McNulty, J, Smith, KE & Piper, LFJ 2011, ' The nature of electron lone pairs in BiVO 4 ', Applied Physics Letters, vol. 98, no. 21, 212110. https://doi.org/10.1063/1.3593012

The nature of electron lone pairs in BiVO 4 . / Payne, D. J.; Robinson, M. D.M.; Egdell, R. G.; Walsh, Aron; McNulty, J.; Smith, K. E.; Piper, L. F.J.

In: Applied Physics Letters, Vol. 98, No. 21, 212110, 23.05.2011.

Research output: Contribution to journalArticle

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Payne DJ, Robinson MDM, Egdell RG, Walsh A, McNulty J, Smith KE et al. The nature of electron lone pairs in BiVO 4 Applied Physics Letters. 2011 May 23;98(21). 212110. https://doi.org/10.1063/1.3593012