Lowering of the singlet-triplet energy gap via intramolecular exciton-exciton coupling

Clara Schäfer, Rasmus Ringström, Jörg Hanrieder, Martin Rahm, Bo Albinsson and Karl Börjesson ()
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Clara Schäfer: University of Gothenburg, Box 462
Rasmus Ringström: Chalmers University of Technology, Kemivägen 10
Jörg Hanrieder: Sahlgrenska Academy at the University of Gothenburg, Mölndal Hospital, House V3
Martin Rahm: Chalmers University of Technology, Kemivägen 10
Bo Albinsson: Chalmers University of Technology, Kemivägen 10
Karl Börjesson: University of Gothenburg, Box 462

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract Organic dyes typically have electronically excited states of both singlet and triplet multiplicity. Controlling the energy difference between these states is a key factor for making efficient organic light emitting diodes and triplet sensitizers, which fulfill essential functions in chemistry, physics, and medicine. Here, we propose a strategy to shift the singlet excited state of a known sensitizer to lower energies without shifting the energy of the triplet state, thus without compromising the ability of the sensitizer to do work. We covalently connect two to four sensitizers in such a way that their transition dipole moments are aligned in a head-to-tail fashion, but, through steric encumbrance, the delocalization is minimized between each moiety. Exciton coupling between the singlet excited states considerably lowers the first excited singlet state energy. However, the energy of the lowest triplet excited state is unperturbed because the exciton coupling strength depends on the magnitude of the transition dipole moments, which for triplets are very small. We expect that the presented strategy of designed intramolecular exciton coupling will be a useful concept in the design of both photosensitizers and emitters for organic light emitting diodes as both benefits from a small singlet-triplet energy gap.

Date: 2024
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DOI: 10.1038/s41467-024-53122-7

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