Comprehensive Scheme for Identifying Defects in Solid-State Quantum Systems

A solid-state quantum emitter is a crucial component for optical quantum technologies, ideally with a compatible wavelength for efficient coupling to other components in a quantum network. It is essential to understand fluorescent defects that lead to specific emitters. In this Letter, we employ density functional theory (DFT) to demonstrate the calculations of the complete optical fingerprints of quantum emitters in hexagonal boron nitride. Our results suggest that instead of comparing a single optical property, like the zero-phonon line energy, multiple properties should be used when comparing simulations to the experiment. Moreover, we apply this approach to predict the suitability of using the emitters in specific quantum applications. We therefore apply DFT calculations to identify quantum emitters with a lower risk of misassignments and a way to design optical quantum systems. Hence, we provide a recipe for classification and generation of universal quantum emitters in future hybrid quantum networks.