First-principles study of negatively charged nitrogen vacancy and silicon vacancy in diamond in strained environments

ORAL

Abstract

In the last decade, the negatively charged nitrogen vacancy (NV-) and silicon vacancy (SiV-) in diamond have been recognized as promising point defects candidates for quantum information technologies. For example, the NV- center has been recently shown to be an efficient high-pressure quantum sensor [1]. We carried out first-principles calculations based on density functional theory to compute the properties of the NV- and SiV- centers in strained environments, including zero-phonon lines (ZPL) and photoluminescence spectra. We also performed photoluminescence measurements, finding good agreement with theoretical predictions. Our results allowed us to solve previous controversies present in the literature [2,3]. Importantly, our findings point at possible ways to improve the performance of the NV- and SiV- centers in diamond as quantum sensors.
[1] Hsieh, S., et al. Science 366.6471 (2019): 1349-1354.
[2] Doherty et. al., Phys. Rev. Lett. 112, 047601 (2014).
[3] Lyapin, S. G., et al. Nanosystems: Physics, Chemistry, Mathematics.9.1 (2018).

*This work is supported by Center for Novel Pathways to Quantum Coherence in Materials (NPQC), an Energy Frontier Research Center (EFRC) funded by the US Department of Energy, Office of Science, Basic Energy Sciences.

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Presenters

  • Benchen Huang

    • Department of Chemistry, University of Chicago

Authors

  • Benchen Huang

    • Department of Chemistry, University of Chicago

  • He Ma

    • Department of Chemistry, University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • University of Chicago

  • Yu Jin

    • Department of Chemistry, University of Chicago

  • Satcher Hsieh

    • Department of Physics, University of California Berkeley

  • Prabudhya Bhattacharyya

    • Department of Physics, University of California Berkeley

  • Chong Zu

    • Department of Physics, University of California Berkeley

  • Bryce H Kobrin

    • Department of Physics, University of California Berkeley

  • Norman Yao

    • Department of Physics, University of California Berkeley
    • University of California, Berkeley

  • Giulia Galli

    • The University of Chicago
    • Pritzker School of Molecular Engineering, The University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • University of Chicago
    • Department of Chemistry, University of Chicago
    • Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory