$C_2C_N$ as a 2 eV Single-Photon Emitter Candidate in Hexagonal Boron Nitride

Abstract: The generation of single-photon emitters in hexagonal boron nitride around 2 eV emission is experimentally well-recognized; however the atomic nature of these emitters is unknown. In this paper, we use first-principles calculations to demonstrate that $C_2C_N$ is a possible source of 2 eV single-photon emitter. We showcase the calculations of a complete set of static and dynamical properties related to defects, including exciton-defect couplings and electron-phonon interactions. In particular, we show it is critical to consider nonradiative processes when comparing with experimental lifetime for known 2 eV emitters. We find that $C_2C_N$ has several key physical properties matching the ones of experimentally observed single-photon emitters. These include the zero-phonon line (2.13eV), Huang-Rhys factor (1.35), photoluminescence lifetime (2.19 ns), phonon-sideband energy (180meV), and photoluminescence spectrum. The identification of defect candidates for 2 eV emission paves the way for controllable single-photon emission generation.