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

• URL: http://arxiv.org/abs/2510.06407v1
• Date: Tue, 07 Oct 2025 19:36:36 GMT
• Title: Prediction of Molecular Single-Photon Emitters: A Materials-Modelling Approach
• Authors: Erik Karlsson Öhman, Daqing Wang, R. Matthias Geilhufe, Christian Schäfer,
• Abstract summary: We present a theoretical and computational framework to explore the potential of molecular quantum light-matter interfaces.<n>We identify promising new candidates, among them a chiral molecular emitter.<n>Future extensions of our approach integrated with machine learning routines hold the promise of unlocking the full potential of molecular quantum light-matter interfaces.
• Score: 0.0
• License: http://creativecommons.org/publicdomain/zero/1.0/
• 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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