The effects of excess electrons in BiVO4

ORAL

Abstract

BiVO4 is a promising material as a photoanode for water splitting in photoelectrochemical cells. Despite the extensive research on BiVO4, basic electronic properties, such as exact value of the band gap, and the impact of point defects on the materials performance have been widely debated. The spread in the experimental and theoretical results is due, in large part, to the existance of competing phases with slightly different crystal structures. Using density functional calculations with the meta-GGA SCAN and hybrid functionals, we study the stability of the different phases, the effects of excess electrons in the conduction band, and the possibility of carrier localization in the form of small polarons. The results are compared to previous calculations and available experimental data.

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Presenters

  • Iflah Laraib

    Departament of Materials Science and Engineering, University of Delaware, Department of Materials Science and Engineering, Univ of Delaware

Authors

  • Iflah Laraib

    Departament of Materials Science and Engineering, University of Delaware, Department of Materials Science and Engineering, Univ of Delaware

  • Marciano Carneiro

    Department of Exact and Biological Sciences, Fluminense Federal University

  • Anderson Janotti

    Univ of Delaware, Department of Materials Science and Engineering, Univ of Delaware, University of Delaware, Departament of Materials Science and Engineering, University of Delaware, Department of Material science and Engineering, university of delaware, Department of Materials Science and Engineering, University of Delaware, Department of Materials Science & Engineering, University of Delaware