Interfacing light with quantum systems is an integral part of quantum technology, with the most essential building block being single-photon emitters. Although various platforms exist, each with its individual strengths, molecular emitters boast a unique advantage -- namely the flexibility to tailor their design to fit the requirements of a specific task. However, the characteristics of the vast space of possible molecular configurations are challenging to understand and explore. Here, we present a theoretical and computational framework to initiate exploration of this vast potential by integrating database analysis with microscopic predictions. Using a model system of dibenzoterrylene in an anthracene host as benchmark, our approach identifies promising new candidates, among them a chiral molecular emitter. Future extensions of our approach integrated with machine learning routines hold the promise of ultimately unlocking the full potential of molecular quantum light-matter interfaces.
@article{arxiv.2510.06407,
title = {Prediction of Molecular Single-Photon Emitters: A Materials-Modelling Approach},
author = {Erik Karlsson Öhman and Daqing Wang and R. Matthias Geilhufe and Christian Schäfer},
journal= {arXiv preprint arXiv:2510.06407},
year = {2026}
}