The Effects of Excess Charge Carriers in BiVO4

ORAL

Abstract

Research on photoelectrochemical (PEC) performance of BiVO4 has gained momentum in the past few decades due to the potentially low cost solar-to-hydrogen conversion pathway provided by using this material as a PEC cell anode. While this material exists in four different phases, it is only its monoclinic phase doped with n-type carriers that exhibits significant PEC activity. These carriers typically involve hydrogenation, which supposedly introduces hydrogen interstitial and oxygen vacancy defects in the lattice. In this work, we use density functional theory calculations to explore the effects of excess n-type carriers on the structure and electronic properties of BiVO4, focusing on the most prominent tetragonal and monoclinic phases, and link it to its enhanced photo activity and possible carrier localization through electron small-polaron formation. The obtained results are compared to previous calculations and available experimental findings.

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Presenters

  • Iflah Laraib

    Materials Science and Engineering, University of Delaware

Authors

  • Iflah Laraib

    Materials Science and Engineering, University of Delaware

  • Marciano alves Carneiro

    Materials Science and Engineering, University of Delaware

  • Anderson Janotti

    Department of Material science and Engineering, University of Delaware, Department of Physics & Astronomy, University of Delaware, Materials Science and Engineering, University of Delaware, University of Delaware, Department of Materials Science & Engineering, University of Delaware, Department of Materials Science and Engineering, University of Delaware