Computational design and performance prediction of carbazole–triazine-based TADF emitters

Ayhan Üngördü

doi:10.17776/csj.1838954

Computational design and performance prediction of carbazole–triazine-based TADF emitters

Abstract

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.

Keywords

References

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Details

Primary Language

English

Subjects

Physical Organic Chemistry , Computational Chemistry

Journal Section

Research Article

Authors

Ayhan Üngördü ^*
0000-0002-7543-8379
Türkiye

Publication Date

April 29, 2026

Submission Date

December 9, 2025

Acceptance Date

April 12, 2026

Published in Issue

Year 2026 Volume: 47 Number: 2

DOI

https://doi.org/10.17776/csj.1838954

IZ

https://izlik.org/JA83JN36NB

Cite

RIS / Bibtex

APA

Üngördü, A. (2026). Computational design and performance prediction of carbazole–triazine-based TADF emitters. Cumhuriyet Science Journal, 47(2), 335-342. https://doi.org/10.17776/csj.1838954