Issue 15, 2024

Reverse intersystem crossing mechanisms in doped triangulenes

Abstract

Thermally activated delayed fluorescence (TADF) has emerged as one of the most promising strategies in the quest for organic light emitting diodes with optimal performance. This computational study dissects the mechanistic intricacies of the central photophysical step, reverse intersystem crossing (rISC) in N and B doped triangulenes as potential multi-resonance TADF compounds. Optimal molecular patterns conducive to efficient rISC, encompassing dopant atom size, number, and distribution, are identified. Additionally, we assess various electronic structure methods for characterizing TADF-relevant molecular systems. The findings identify the distinct role of the direct and mediated mechanisms in rISC, and provide insights into the design of advanced TADF chromophores for next-generation OLED technology.

Graphical abstract: Reverse intersystem crossing mechanisms in doped triangulenes

Supplementary files

Article information

Article type
Paper
Submitted
23 Jan 2024
Accepted
23 Mar 2024
First published
25 Mar 2024
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2024,26, 11459-11468

Reverse intersystem crossing mechanisms in doped triangulenes

A. E. Izu, J. M. Matxain and D. Casanova, Phys. Chem. Chem. Phys., 2024, 26, 11459 DOI: 10.1039/D4CP00304G

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