Point defects, impurities, and single-photon emitters in hexagonal boron nitride

ORAL

Abstract

Hexagonal BN (h-BN) is attracting a lot of attention for two-dimensional electronics and as a host for single-photon emitters. We have studied the properties of native defects and impurities in h-BN using density functional theory with a hybrid functional. Native vacancy and antisite defects have high formation energies. Self-interstitials can have low formation energies, but their low migration barriers render them highly mobile, and they are unlikely to be present as isolated defects. We find that the defect chemistry of h-BN is likely dominated by unintentional impurities rather than native point defects. Substitutional carbon and oxygen, as well as interstitial hydrogen and boron vacancy–hydrogen complexes, are low-energy defects in h-BN. Our results allow us to comment on frequently observed emission lines and on the microscopic origins of single-photon emitters.

*Work supported by NSF and DOE.

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Presenters

  • Chris Van de Walle

    • University of California, Santa Barbara
    • Materials Department, University of California, Santa Barbara
    • University of California, Santa Barbara, CA 93106, USA

Authors

  • Leigh Weston

    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
    • Energy Technologies Area, Lawrence Berkeley National Laboratory

  • Darshana Wickramaratne

    • NRC Research Associate residing at, US Naval Research Laboratory, Washington, DC 20375, USA
    • Naval Research Laboratory
    • Materials Department, University of California, Santa Barbara
    • University of California, Santa Barbara

  • Mark E. Turiansky

    • University of California, Santa Barbara
    • Department of Physics, University of California, Santa Barbara

  • Mazena Mackoit

    • Center for Physical Sciences and Technology, Vilnius, Lithuania

  • Audrius Alkauskas

    • Center for Physical Sciences and Technology, Vilnius, Lithuania

  • Chris Van de Walle

    • University of California, Santa Barbara
    • Materials Department, University of California, Santa Barbara
    • University of California, Santa Barbara, CA 93106, USA