There are challenges in the development of organic light-emitting diode (OLED) technologies that aim to develop highly efficient, cost-effective, and stable blue thermally activated delayed fluorescent (TADF) emitters. This computational chemistry study presents a comprehensive theoretical investigation of the photophysical, electronic, and charge transport features of carbazole-triazine-based compounds to evaluate their potential for TADF applications. All geometry optimizations and excited-state calculations were carried out utilizing Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) methods at the B3LYP/TZ2P level. The theoretical data presented suggests that substituent effects are crucial in tuning the OLED behaviors of these emitters. Furthermore, the computational evidence suggests that the investigated compounds exhibit the strong charge transfer character and the small singlet-triplet energy gap, indicating the most favorable conditions for efficient TADF emitters. The study is expected to provide guidance for TADF OLEDs formed with pure organic molecules.
Ayhan Üngördü (Wed,) studied this question.