Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules

Anton Pershin, David Hall, Vincent Lemaur, Juan Carlos Sancho-Garcia, Luca Muccioli, Eli Zysman-Colman, David Beljonne, Yoann Olivier

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Abstract

Unlike conventional thermally activated delayed fluorescence chromophores, boron-centered azatriangulene-like molecules combine a small excited-state singlet-triplet energy gap with high oscillator strengths and minor reorganization energies. Here, using highly correlated quantum-chemical calculations, we report this is driven by short-range reorganization of the electron density taking place upon electronic excitation of these multi-resonant structures. Based on this finding, we design a series of π-extended boron- and nitrogen-doped nanographenes as promising candidates for efficient thermally activated delayed fluorescence emitters with concomitantly decreased singlet-triplet energy gaps, improved oscillator strengths and core rigidity compared to previously reported structures, permitting both emission color purity and tunability across the visible spectrum.

Original languageEnglish
Article number597
Pages (from-to)597
JournalNature Communications
Volume10
Issue number1
DOIs
Publication statusPublished - 5 Feb 2019
Externally publishedYes

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Pershin, A., Hall, D., Lemaur, V., Sancho-Garcia, J. C., Muccioli, L., Zysman-Colman, E., Beljonne, D., & Olivier, Y. (2019). Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules. Nature Communications, 10(1), 597. [597]. https://doi.org/10.1038/s41467-019-08495-5