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The nature of electron lone pairs in BiVO4


Reference:

Payne, D. J., Robinson, M. D. M., Egdell, R. G., Walsh, A., McNulty, J., Smith, K. E. and Piper, L. F. J., 2011. The nature of electron lone pairs in BiVO4. Applied Physics Letters, 98 (21), 212110.

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    Official URL:

    http://dx.doi.org/10.1063/1.3593012

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

    Details

    Item Type Articles
    CreatorsPayne, D. J., Robinson, M. D. M., Egdell, R. G., Walsh, A., McNulty, J., Smith, K. E. and Piper, L. F. J.
    DOI10.1063/1.3593012
    DepartmentsFaculty of Science > Chemistry
    Publisher StatementWalsh_APL_2011_98_21_212110.pdf: Copyright 2011 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in: Payne, D. J., Robinson, M. D. M., Egdell, R. G., Walsh, A., McNulty, J., Smith, K. E. and Piper, L. F. J., 2011. The nature of electron lone pairs in BiVO4. Applied Physics Letters, 98 (21), 212110 and may be found at http://dx.doi.org/10.1063/1.3593012
    RefereedYes
    StatusPublished
    ID Code24205

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