Impact of dangling bonds on properties of h-BN

Abstract

Abstract Hexagonal boron nitride is a promising host for quantum defects, with several single-photon emitters having been observed. In the visible spectrum, the observed single-photon emitters are notoriously heterogeneous, exhibiting a range of properties. To harness these emitters for quantum applications, identification and characterization of the responsible defects are of paramount importance. Towards this end, we characterize the effects of out-of-plane displacements on boron dangling bonds, which have been suggested as the microscopic origin of the emission. We find that the out-of-plane displacements influence the zero-phonon line energy as well as the coupling to phonons. We compute the radiative lifetime of the emission, which is in agreement with the experimental value.