Theoretical Modeling of sp³ Quantum Defects in Boron Nitride

Atomic defects in solids are intensively investigated as promising candidates for use as single photon sources. However, except for several remarkable exceptions, the atomic structures of these defects are largely unknown. We performed density functional theory calculations to predict SP 3 quantum defects in boron nitride that can behave as bright emitters. The results point to possible new designs of quantum emitters in low-dimensional BN materials.