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 Letter, we use first-principles calculations to demonstrate that carbon trimer substitutional defect (${\mathrm{C}}_2{\mathrm{C}}_{\mathrm{N}}$) is a possible source of 2 eV single-photon emitter in hBN. We showcase the calculations of a complete set of static and dynamical properties related to quantum defects, including exciton-defect couplings and electron-phonon interactions, from both density functional theory and many-body perturbation theory. In particular, we show that it is critical to consider both radiative and nonradiative processes when comparing with experimental lifetime for known 2 eV emitters. We find that ${\mathrm{C}}_2{\mathrm{C}}_{\mathrm{N}}$ has several key physical properties matching the ones of experimentally observed single-photon emitters. These include the zero-phonon line (2.13 eV), Huang-Rhys factor (1.35), photoluminescence lifetime (2.19 ns), phonon-sideband energy (180 meV), and photoluminescence spectrum. The identification of defect candidates for 2 eV emission paves the way for controllable single-photon emission generation.

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• Defects
• Electron relaxation
• Electronic structure of atoms & molecules
• Excitons
• First-principles calculations
• Lifetimes & widths
• Light-matter interaction
• Luminescence
• Optoelectronics
• Photonics
• Quantum sensing
• Spontaneous emission