Identification of an Oxygen Defect in Hexagonal Boron Nitride

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Abstract

Paramagnetic fluorescent defects in two-dimensional hexagonal boron nitride (hBN) are promising building blocks for quantum information processing. Although numerous defect-related single-photon sources and a few quantum bits have been found, except for the boron vacancy, their identification is still elusive. Here, we demonstrate that the comparison of experimental and first-principles simulated electron paramagnetic resonance (EPR) spectra is a powerful tool for defect identification in hBN, and first-principles modeling is inevitable in this process as a result of the dense nuclear spin environment of hBN. In particular, a recently observed EPR center is associated with the negatively charged oxygen vacancy complex by means of the many-body perturbation theory method on top of hybrid density functional calculations. To our surprise, the negatively charged oxygen vacancy complex produces a coherent emission around 2 eV with a well-reproducing previously recorded photoluminescence spectrum of some quantum emitters, according to our calculations.

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Li, S., & Gali, A. (2022). Identification of an Oxygen Defect in Hexagonal Boron Nitride. Journal of Physical Chemistry Letters, 13(41), 9544–9551. https://doi.org/10.1021/acs.jpclett.2c02687

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