First-principles studies of the electronic structure and photophysics of monolayer WS<sub>2</sub> with point defects

ORAL

Abstract

Point defects in single-layer transition-metal dichalcogenides (TMDs) are common, and point defects in layered TMDs – including vacancies and chemical substitutions – have been reported to affect their electronic structure and photophysics. Here, we use first-principles density functional theory and the GW and GW-BSE calculations to explore the structure and the tunneling and optical properties of substitutional points defects in monolayer tungsten disulfide. Using a large supercell, we compute the atomic structure, quasiparticle band structure, defect states, and low-lying excitons for dilute defect concentrations. We compare our structure and quasiparticle excitation spectrum with state-of-the-art non-contact atomic force microscope and scanning tunneling spectroscopy measurements.

*This work was supported by the US Department of Energy. Computational resources are provided by NERSC.

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Presenters

  • Jun-Ho Lee

    • Lawrence Berkeley National Laboratory, University of California - Berkeley

Authors

  • Jun-Ho Lee

    • Lawrence Berkeley National Laboratory, University of California - Berkeley

  • Sivan Refaely-Abramson

    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Lawrence Berkeley National Laboratory
    • Materials and Interfaces, Weizmann Institute of Science, Israel
    • Weizmann Institute of Science, Lawrence Berkeley National Laboratory, University of California - Berkeley

  • Diana Qiu

    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • Lawrence Berkeley National Lab and University of California, Berkeley
    • University of California - Berkeley, Lawrence Berkeley National Laboratory

  • Bruno Schuler

    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Katherine Cochrane

    • University of British Columbia
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Alexander Weber-Bargioni

    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Steven G. Louie

    • Physics, UC Berkeley
    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Physics, University of California, Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Physics, University of California - Berkeley
    • Physics and Materials Sciences, University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab and University of California, Berkeley
    • University of California - Berkeley, Lawrence Berkeley National Laboratory

  • Jeffrey B Neaton

    • Molecular Foundry, Lawrence Berkeley National Lab
    • University of California, Berkeley
    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley
    • UC Berkeley/Lawrence Berkeley Natl Lab
    • Lawrence Berkeley National Lab, Berkeley, CA
    • Physics, University of California, Berkeley
    • Molecular Foundry, LBNL; UC Berkeley; Kavli ENSI
    • Lawrence Berkeley National Laboratory, University of California - Berkeley, Kavli Energy NanoSciences Institute at Berkeley