Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead

Y. Olivier, J. C. Sancho-Garcia, L. Muccioli, G. D'Avino, D. Beljonne

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Thermally activated delayed fluorescence (TADF) offers promise for all-organic light-emitting diodes with quantum efficiencies competing with those of transition-metal-based phosphorescent devices. While computational efforts have so far largely focused on gas-phase calculations of singlet and triplet excitation energies, the design of TADF materials requires multiple methodological developments targeting among others a quantitative description of electronic excitation energetics, fully accounting for environmental electrostatics and molecular conformational effects, the accurate assessment of the quantum mechanical interactions that trigger the elementary electronic processes involved in TADF, and a robust picture for the dynamics of these fundamental processes. In this Perspective, we describe some recent progress along those lines and highlight the main challenges ahead for modeling, which we hope will be useful to the whole TADF community.

langue originaleAnglais
Pages (de - à)6149-6163
Nombre de pages15
journalJournal of Physical Chemistry Letters
Numéro de publication20
Les DOIs
Etat de la publicationPublié - 18 oct. 2018
Modification externeOui

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