Influence of defects on surface morphology and electronic structure in BiVO4

ORAL

Abstract

Bismuth vanadate (BiVO4) has several electronic properties that make it a promising candidate as a photoanode for water photocatalysis; these include strong absorption across much of the visible spectrum and a conduction band edge near the hydrogen evolution potential. However, charge transport and interfacial charge transfer have been reported to be limiting factors for PEC performance. Understanding the connections between surface morphology and PEC performance remains in its nascent stages, and building an accurate structural model is key. Here, we use density functional theory calculations to study the surface morphology and electronic structure of BiVO4, and compare them with experiment. We investigate pristine surfaces and compare with those that have defects, and discuss the implications on PEC performance.

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Presenters

  • Wennie Wang

    University of California, Santa Barbara, Institute for Molecular Engineering, University of Chicago

Authors

  • Wennie Wang

    University of California, Santa Barbara, Institute for Molecular Engineering, University of Chicago

  • Mingzhao Liu

    Center for Functional Nanomaterials, Brookhaven National Laboratory

  • Kyoung-Shin Choi

    Department of Chemistry, University of Wisconsin-Madison

  • Giulia Galli

    Institute for Molecular Engineering, University of Chicago, Institute for Molecular Engineering and Materials Science Division, University of Chicago and Argonne National Laboratory, University of Chicago, Argonne National Lab, Institute for Molecular Engineering and Department of Chemistry, University of Chicago, University of Chicago and Argonne National Laboratory, The Institute for Molecular Engineering, University of Chicago, University of Chicago, Institute for Molecular Engineering, Univ. of Chicago; Department of Chemistry, Univ. of Chicago; Materials Science Division, Argonne National Laboratory