First-principles investigation of point defects in two-dimensional SiC as single-photon sources
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 and in 2D-SiC, which stabilities were confirmed through defect formation energies and binding energies. Among the 18 identified transition pathways, two pathways and in the defect were selected based on their transition dipole moment and values, as they represent allowed optical transitions with superior optical properties. The results indicate that the pathway 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 defect was calculated to facilitate the identification of defect centers. Our findings indicate that the defect in 2D-SiC is a potential candidate for SPS.