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Prediction of molecular single-photon emitters: A materials-modeling approach

Erik Karlsson Öhman1, Daqing Wang2, R. Matthias Geilhufe1, and Christian Schäfer1,3,*

  • *Contact author: christian.schaefer@tuwien.ac.at
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Phys. Rev. Research 8, 013329 – Published 26 March, 2026

DOI: https://doi.org/10.1103/11bh-ywcc

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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Phys. Rev. Research 8, 013329– Published 26 March, 2026
  • Received 22 December 2025
  • Accepted 4 March 2026
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