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First-principles characterization of the nitrogen vacancy center in 4H-SiC

ORAL

Abstract

Silicon carbide is an industrially mature host material of promising spin defects, including the nitrogen vacancy (NV) center, for which coherent control at room temperature in the 4H polytype [1] has been recently demonstrated. However, the electronic properties of this center are still controversial, as conflicting experimental and computational results [2-3] have been reported in the literature. We report density functional theory calculations and spectrally resolved optically detected magnetic resonance measurements of NV in 4H-SiC, which in agreement with each other and with one recent report [3]. We find that the calculations agree with experiment only when we consider large supercells (>2000 atoms) and eliminate any spurious source of strain in the calculations. In addition, we compute zero-field splitting, hyperfine and quadrupole tensors to build a spin Hamiltonian and we compute coherence times. We find significant enhancement in T2 and T2* for basal defects compared to the axial ones, and we discuss similarities and differences with the corresponding quantities obtained for the divacancy in SiC.

[1] Wang, J.-F. et al. Phys. Rev. Lett 124, 223601 (2020).
[2] Csóré, A. et al. Phys. Rev. B 96, 085204 (2017).
[3] Zargaleh, S. A. et al. Phys. Rev. B 98, 214113 (2018).

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Presenters

  • Yizhi Zhu

    University of Chicago

Authors

  • Yizhi Zhu

    University of Chicago

  • Berk Diler Kovos

    University of Chicago, Pritzker School of Molecular Engineering, University of Chicago, Pritzker School for Molecular Engineering, University of Chicago

  • Mykyta Onizhuk

    University of Chicago, Pritzker School of Molecular Engineering, University of Chicago

  • David Awschalom

    University of Chicago, Pritzker School of Molecular Engineering, University of Chicago, Pritzker School for Molecular Engineering, University of Chicago, Center for Molecular Engineering, Materials Science Division, Argonne National Laboratory

  • 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