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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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
Issue number21
StatePublished - 23 May 2011

Bibliographical note

Funding Information:
The NSLS is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. D.J.P. acknowledges the support by the U.K. Royal Society (Research Grant No. RG080399) and the award of a Junior Research Fellowship by Christ Church, University of Oxford. L.F.J.P. acknowledges support from the Faculty/Student Research Support Program at the NSLS, and start-up funds from Binghamton University. The Boston University program is supported in part by the Department of Energy under Contract No. DE-FG02-98ER45680. The NCESS facility at Daresbury Laboratory is supported by EPSRC under Grant No. EP-E025722-1.


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