Exploring radiative properties of quantum emitters in boron nitride with excited state calculations and Bayesian analysis*

Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright single-photon emitters. However, understanding of their atomic structures and radiative properties remains incomplete. Here we employ first-principles calculations to compute the structure, excited states and radiative lifetimes of over 20 native defects and carbon or oxygen impurities in hBN, generating a large data set of light emission energy, polarization and lifetime. The results show exciton energies varying from 0.3 to 4 eV and radiative lifetimes ranging from ns to ms for different candidate structures. Through a Bayesian statistical analysis, we identify highest-likelihood defect emitters with energy and radiative lifetimes in agreement with experiment. Our work advances the microscopic understanding of hBN single-photon emitters and introduces a computational framework to systematically investigate quantum emitters in 2D materials.