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Point defects in hexagonal boron nitride (hBN) have attracted growingattention as bright single-photon emitters. However, understanding of theiratomic structure and radiative properties remains incomplete. Here we study theexcited states and radiative lifetimes of over 20 native defects and carbon oroxygen impurities in hBN using ab initio density functional theory and GW plusBethe-Salpeter equation calculations, generating a large data set of theiremission energy, polarization and lifetime. We find a wide variability acrossquantum emitters, with exciton energies ranging from 0.3 to 4 eV and radiativelifetimes from ns to ms for different defect structures. Through a Bayesianstatistical analysis, we identify various high-likelihood defect emitters,among which the native $\mathrm{V_NN_B}$ defect is predicted to possessemission energy and radiative lifetime in agreement with experiments. Our workadvances the microscopic understanding of hBN single-photon emitters andintroduces a computational framework to characterize and identify quantumemitters in 2D materials.

Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis