Quasiparticle band structures of halide double perovskites using Wannier-localized optimally tuned screened range separated hybrid functionals

ORAL

Abstract

Halide double perovskites are a promising new class of materials that offer an alternative to lead halide perovskites as suitable materials to use for solar cell applications, due to their greater stability and reduced susceptibility to environmental factors. Previous calculations of the band gaps using semilocal density functionals and the GW approximation, in conjunction with the lack of experimental data available for these class of materials, has left room for ambiguity in predicting the correct fundamental band gaps of these systems. Here we use the new state of the art, Wannier-localized, optimally tuned screened range separated hybrid functional (WOT-SRSH) which has recently been shown to be a promising approach for a range of standard semiconductors and insulators. We compare and discuss the band gaps and band structures for double perovskites we obtain with this method with prior theory and experiment.

*The authors acknowledge NSF-BSF DMR-1708892, and XSEDE at TACC for computer allocation under TG-DMR190070.

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Presenters

  • Francisca Sagredo

    • Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

Authors

  • Francisca Sagredo

    • Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

  • Stephen E Gant

    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

  • Guy Ohad

    • Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science
    • Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
    • Weizmann Institute for Science

  • Jonah B Haber

    • University of California, Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

  • Marina R Filip

    • University of Oxford
    • Department of Physics, University of Oxford, Oxford OX1 3PJ, United Kingdom.

  • Leeor Kronik

    • Weizmann Institute of Science
    • Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley
    • Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley
    • Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano