Comprehensive scheme for identifying defects in solid-state quantum systems

Abstract: A solid-state quantum emitter is one of the indispensable components for optical quantum technologies. Ideally, an emitter should have a compatible wavelength for efficient coupling to other components in a quantum network. It is therefore essential to understand fluorescent defects that lead to specific emitters. In this work, we employ density functional theory (DFT) to demonstrate the calculation of the complete optical fingerprints of quantum emitters in the two-dimensional material hexagonal boron nitride. These emitters are of great interest, yet many of them are still to be identified. Our results suggest that instead of comparing a single optical property, such as the commonly used zero-phonon line energy, multiple properties should be used when comparing theoretical simulations to the experiment. This way, the entire electronic structure can be predicted and quantum emitters can be designed and tailored. Moreover, we apply this approach to predict the suitability for using the emitters in specific quantum applications, demonstrating through the examples of the Al${\text{N}}$ and P${\text{N}}$V$_{\text{B}}$ defects. We therefore combine and apply DFT calculations to identify quantum emitters in solid-state crystals with a lower risk of misassignments as well as a way to design and tailor optical quantum systems. This consequently serves as a recipe for classification and the generation of universal solid-state quantum emitter systems in future hybrid quantum networks.