First-principles studies of the electronic structure and photophysics of monolayer WS2 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.

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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