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 and Yoann Olivier ()
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Anton Pershin: University of Mons
David Hall: University of Mons
Vincent Lemaur: University of Mons
Juan-Carlos Sancho-Garcia: Universidad de Alicante
Luca Muccioli: Università di Bologna
Eli Zysman-Colman: University of St Andrews
David Beljonne: University of Mons
Yoann Olivier: University of Mons

Nature Communications, 2019, vol. 10, issue 1, 1-5

Abstract: 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.

Date: 2019
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DOI: 10.1038/s41467-019-08495-5

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