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

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Title: Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules
Authors: Pershin, Anton | Hall, David | Lemaur, Vincent | Sancho-Garcia, Juan-Carlos | Muccioli, Luca | Zysman-Colman, Eli | Beljonne, David | Olivier, Yoann
Research Group/s: Química Cuántica
Center, Department or Service: Universidad de Alicante. Departamento de Química Física
Keywords: Highly emissive excitons | Reduced exchange energy | Thermally activated | Delayed fluorescent molecules
Knowledge Area: Química Física
Issue Date: 5-Feb-2019
Publisher: Springer Nature
Citation: Nature Communications. 2019, 10: 597. doi:10.1038/s41467-019-08495-5
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.
Sponsor: The work was supported by the European Union’s Horizon 2020 research and innovation program under Grant Agreement N°. 646176 (EXTMOS project). A.P. acknowledges the financial support from the Marie Curie Fellowship (MILORD project, N°. 748042). Computational resources have been provided by the Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifiques de Belgique (F.R.S.-FNRS) under Grant No. 2.5020.11, as well as the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles, infrastructure funded by the Walloon Region under the grant agreement n1117545. The St Andrews team would like to thank the Leverhulme Trust (RPG-2016-047) and EPSRC (EP/P010482/1) for financial support.
URI: http://hdl.handle.net/10045/87867
ISSN: 2041-1723
DOI: 10.1038/s41467-019-08495-5
Language: eng
Type: info:eu-repo/semantics/article
Rights: © The Author(s) 2019. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
Peer Review: si
Publisher version: https://doi.org/10.1038/s41467-019-08495-5
Appears in Collections:Research funded by the EU
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