First-principles data-driven discovery of new low-band-gap oxides for solar energy capture and conversion

ORAL

Abstract

We develop first-principles data driven discovery approach to explore experimentally-known oxide compounds with low band gaps. Cr-based oxide compounds comprise a nice test bed for assessing high throughput discovery of light absorbers and photocatalysts. An interesting subclass with promising band gaps, this Cr oxide testbed spans a range of electronic and magnetic properties; predicting trends across such a range can challenge for standard density functional theory and many-body perturbation theory. We focus on this set and implement a broadly-applicable high-throughput workflow for calculation of band gaps, adsorption spectra, and band edges, initially using semi-local and hybrid functionals. We develop best practices for analysis of these data, and successfully identify several promising new compounds for solar energy capture and conversion applications, which we then apply more rigorous many-body perturbation theory including GW method and beyond to further study their optical and electronic properties.

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Authors

  • Qimin Yan

    Molecular Foundry, Lawrence Berkeley National Lab

  • Wei Chen

    Lawrence Berkeley National Lab

  • Anubhav Jain

    Lawrence Berkeley National Lab

  • Kristin Persson

    Lawrence Berkeley National Lab

  • Jeffery B. Neaton

    Department of Physics, UC-Berkeley; Molecular Foundry, LBNL, Molecular Foundry, LBNL, Department of Physics, UC Berkeley, Molecular Foundry, LBNL and Dept. Physics, UC Berkeley, Molecular Foundry, Lawrence Berkeley National Laboratory and Department of Physics, University of California, Berkeley, UC Berkeley, Dept of Physics; Materials Science Division, LBNL, Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, UC-Berkeley, The Molecular Foundry, LBNL; Dept. of Physics, University of California, Berkeley, Lawrence Berkeley National Laboratory, UC Berkeley Department of Physics, Lawrence Berkeley Natl Lab and Department of Physics, UC-Berkeley, Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab