期刊
NATURE COMMUNICATIONS
卷 10, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/s41467-019-08495-5
关键词
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资金
- European Union's Horizon 2020 research and innovation program [646176]
- Marie Curie Fellowship (MILORD project) [748042]
- Fonds de la Recherche Scientifiques de Belgique (F.R.S.-FNRS) [2.5020.11]
- Leverhulme Trust [RPG-2016-047]
- EPSRC [EP/P010482/1]
- Walloon Region [1117545]
- EPSRC [EP/P010482/1] Funding Source: UKRI
- Marie Curie Actions (MSCA) [748042] Funding Source: Marie Curie Actions (MSCA)
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 pi-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.
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