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    First-principles investigation of point defects in two-dimensional SiC as single-photon sources

    Jijun Huang, Qiang Ke, and Xueling Lei*

    • *Contact author: xueling@jxnu.edu.cn

    Phys. Rev. B 112, 085303 – Published 4 August, 2025

    DOI: https://doi.org/10.1103/x7nh-jvht

    Abstract

    Single-photon sources (SPS) based on solid-state point defects are significant for advancing quantum technologies. Two-dimensional (2D) semiconductor materials with open structure offer advantages such as high photon extraction efficiency and the ability to integrate with photonic circuits. Recently, two-dimensional silicon carbide (2D-SiC) has emerged as a potential host material for SPS. In this study, first-principles calculations predict and identify two kinds of intrinsic point defects VSiVC and VSiSiC in 2D-SiC, which stabilities were confirmed through defect formation energies and binding energies. Among the 18 identified transition pathways, two pathways a1→b1(1) and a1→b1(2) in the VSiVC− defect were selected based on their transition dipole moment and ΔQ values, as they represent allowed optical transitions with superior optical properties. The results indicate that the pathway a1→b1(2) exhibits the smaller Huang-Rhys factor of 1.474 and the larger Debye-Waller factor of 22.90%, and a short radiative lifetime of 3.4 ns. Additionally, the hyperfine tensor of the VSiVC− defect was calculated to facilitate the identification of defect centers. Our findings indicate that the VSiVC− defect in 2D-SiC is a potential candidate for SPS.

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