First-principles studies of defect-induced electron-phonon interactions in 2D semiconductors

ORAL

Abstract

Point defects have played an important role in semiconductor physics to tune physical and chemical properties of the host material. A variety of point defects have been uncovered in monolayer transition-metal dichalcogenides (TMDs), showing unique fingerprints in structural, electronic, and vibronic properties. In this talk, I will summarize calculations of electron-phonon interactions in monolayer TMDs with point defects using density functional theory and density-functional perturbation theory. We find that local atomic-scale structure in the vicinity of point defects is distorted, leading to spatially-localized electronic states, which in turn possess strong electron-phonon coupling. We discuss our calculations in the context of ongoing 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
    • Physics, UC Berkeley

Authors

  • Jun-Ho Lee

    • Lawrence Berkeley National Laboratory
    • Physics, UC Berkeley

  • Liang Tan

    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Lab

  • Jonah Haber

    • Physics, UC Berkeley
    • Physics, University of California, Berkeley

  • Katherine Cochrane

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Bruno Schuler

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Alexander Weber-Bargioni

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • Physics, UC Berkeley
    • Kavli Energy Nanoscience Institute at Berkeley
    • Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • University of California, Berkeley; Molecular Foundry, Lawrence Berkeley National Laboratory; Kavli Energy Nanosciences Institute at Berkeley
    • University of California, Berkeley
    • Lawrence Berkeley National Lab