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arXiv · 2510.06407

Prediction of Molecular Single-Photon Emitters: A Materials-Modelling Approach

Erik Karlsson Öhman·Daqing Wang·R. Matthias Geilhufe·Christian Schäfer
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Abstract

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.

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BibTeXRIS

Erik Karlsson Öhman, Daqing Wang, R. Matthias Geilhufe, Christian Schäfer. 2025-10-07. Prediction of Molecular Single-Photon Emitters: A Materials-Modelling Approach. https://doi.org/10.1103/11bh-ywcc

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