Diradical-Based Strategy in Designing Narrowband Thermally Activated Delayed Fluorescence Molecules with Tunable Emission Wavelengths
JOURNAL OF PHYSICAL CHEMISTRY LETTERS(2024)
Abstract
In the design of thermally activated delayed fluorescence (TADF) materials, narrow-band emission is of particular importance for the development of organic light-emitting diodes (OLEDs). In this work, we proposed a new strategy for designing TADF molecules utilizing degenerate nonbonding (NB) orbitals of diradical parent molecules, and these designed molecules are termed NB-TADF molecules. Based on this strategy, a series of NB-TADF molecules is finely designed and systematically studied by theoretical calculations. Taking advantage of the nonbonding properties, these NB-TADF molecules exhibit desirable narrowband emissions and high quantum yields. More importantly, the emission bands can be easily tuned from blue to near-infrared by changing the conjugate length of the parent group in the NB-TADF molecules. We hope that this new strategy can open a new door for the design of novel TADF materials.
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