Optoelectronic and transport properties of epitaxially strained BiVO$_4$ from first principles

ORAL

Abstract

Bismuth vanadate (BiVO$_4$) is a promising photo-catalyst for water-splitting. However, the photo-electrochemical performance of BiVO$_4$ is limited by a relatively large band gap ($\sim$2.5eV) and low electron mobilities. Previous theoretical work has focused on the role of extrinsic and intrinsic defects to control and tune the optical and transport properties of BiVO$_4$; however, the effect of anisotropic strain remains largely unexplored. Recently, thin films BiVO$_4$ have been grown using molecular beam epitaxy, opening new possibilities to design BiVO$_4$-based renewable solar-energy devices. In this work, we use density functional theory and GW/BSE many-body perturbation theory calculations to investigate the effect of epitaxial strain in the structural, optoelectronic and transport properties of BiVO$_4$. We find that compressive epitaxial strain leads to a moderate decrease of the band gap and an enhancement of hole effective mass and majority carrier small polaron formation energy. In addition, we determine the effect of epitaxial strain on the transport properties of electron and hole polarons and their interaction with oxygen vacancies. This work is supported by DOE, computational resources are provided by NERSC.

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Authors

  • Sebastian E. Reyes-Lillo

    Molecular Foundry, LBNL; Dept. of Physics, UC Berkeley, Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab

  • Jeffrey B. Neaton

    Department of Physics, UC Berkeley; Molecular Foundry, LBNL, Department of Physics, UC Berkeley & Molecular Foundry, LBNL, Department of Physics, UC Berkeley; Molecular Foundry, LBNL; Kavli Energy NanoScience Institute, Department of Physics, University of California, Berkeley, Lawrence Berkeley National Laboratory, Molecular Foundry, LBNL; Dept. of Physics, UC Berkeley; Kavli ENSI, LBNL, Univ of California - Berkeley, Lawrence Berkeley National Lab, Physics, UC Berkeley, and Molecular Foundry, LBNL, University of California, Molecular Foundry, Lawrence Berkeley National Lab; Dept. of Physics, University of California Berkeley; Kavli NanoScience Institute, Berkeley, CA, USA, Department of Physics, UC Berkeley; Molecular Foundry, LBNL; Kavli Energy NanoSciences Institute at Berkeley, Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab; Kavli Energy NanoSciences Institute at Berkeley