Journal
PHYSICAL REVIEW MATERIALS
Volume 1, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.1.075602
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Funding
- Programme d'Excellence de la Region Wallonne (OPTI2MAT project)
- European Union [646176]
- FNRS-FRFC
- Fonds de la Recherche Scientifiques de Belgique (F.R.S.-FNRS) [2.5020.11]
- Walloon Region [1117545]
- Department of the Navy, Office of Naval Research [N00014-14-1-0580]
- EU through the FP7-PEOPLE-IEF program [625198]
- [ANR-10-LABX-0042-AMADEus]
- [ANR-10-IDEX-0003-02]
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Despite significant efforts, a complete mechanistic understanding of thermally activated delayed fluorescence (TADF) materials has not yet been fully uncovered. Part of the complexity arises from the apparent dichotomy between the need for close energy resonance and for a significant spin-orbit coupling between alike charge-transfer singlet and triplet excitations. Here we show, in the case of reference carbazole derivatives, that this dichotomy can be resolved in a fully atomistic model accounting for thermal fluctuations of the molecular conformations and microscopic electronic polarization effects in amorphous films. These effects yield electronic excitations with a dynamically mixed charge-transfer and localized character, resulting in thermally averaged singlet-triplet energy differences and interconversion rates in excellent agreement with careful spectroscopic studies.
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