Multiple Resonance Fluorophores as Potential High-Mobility Organic Semiconductors

Dubinets, N.O.; Dominskiy, D.I.; Filipenkov, D.A.; Sosorev, A.Y.

Авторы: Dubinets Nikita O., Dominskiy Dmitry I., Filipenkov Dmitry A., Sosorev Andrey Yu
Журнал: The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
Год издания: 2026
Издательство: American Chemical Society
Местоположение издательства: United States
Номер статьи: acs.jpca.5c07730
DOI: 10.1021/acs.jpca.5c07730
Аннотация: Many organic electronic devices, especially organic field-effect transistors — basic elements of logic circuits — require organic semiconductors with high charge-carrier mobility. In this study, we show computationally that such high mobilities can be observed in multiple resonance (MR) organic fluorophores — novel class of compounds, which are widely studied for a very different purpose, namely as narrow-band (color-pure) emitters in organic light-emitting diodes. Specifically, DFT calculations reveal small reorganization energies for hole or electron transfer, which are needed for efficient charge transport within the widely used hopping model, in many MR compounds. The effect of small changes in molecular structure on reorganization energy is observed and explained. Finally, we show that crystals of MR compounds can have large transfer integrals, e.g. if the MR cores bear appropriate substituents. For one of such MR fluorophores with known crystal structure, electron mobility exceeding 1 cm2V-1s-1 is predicted withing the hopping model, which typically underestimates the mobility. We anticipate that our findings will stimulate charge-transport studies in MR fluorophores and eventually result in experimental discovery of high-mobility materials based on these compounds.
Добавил в систему: Дубинец Никита Олегович

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Multiple Resonance Fluorophores as Potential High-Mobility Organic Semiconductorsстатья

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