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

Carbazole–triazine based compounds, Computational chemistry, OLED design, TADF emitter, TDDFT

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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

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

AMA

1.Üngördü A. Computational design and performance prediction of carbazole–triazine-based TADF emitters. CSJ. 2026;47(2):335-342. doi:10.17776/csj.1838954

Chicago

Üngördü, Ayhan. 2026. “Computational Design and Performance Prediction of Carbazole–triazine-Based TADF Emitters”. Cumhuriyet Science Journal 47 (2): 335-42. https://doi.org/10.17776/csj.1838954.

EndNote

Üngördü A (April 1, 2026) Computational design and performance prediction of carbazole–triazine-based TADF emitters. Cumhuriyet Science Journal 47 2 335–342.

IEEE

[1]A. Üngördü, “Computational design and performance prediction of carbazole–triazine-based TADF emitters”, CSJ, vol. 47, no. 2, pp. 335–342, Apr. 2026, doi: 10.17776/csj.1838954.

ISNAD

Üngördü, Ayhan. “Computational Design and Performance Prediction of Carbazole–triazine-Based TADF Emitters”. Cumhuriyet Science Journal 47/2 (April 1, 2026): 335-342. https://doi.org/10.17776/csj.1838954.

JAMA

1.Üngördü A. Computational design and performance prediction of carbazole–triazine-based TADF emitters. CSJ. 2026;47:335–342.

MLA

Üngördü, Ayhan. “Computational Design and Performance Prediction of Carbazole–triazine-Based TADF Emitters”. Cumhuriyet Science Journal, vol. 47, no. 2, Apr. 2026, pp. 335-42, doi:10.17776/csj.1838954.

Vancouver

1.Ayhan Üngördü. Computational design and performance prediction of carbazole–triazine-based TADF emitters. CSJ. 2026 Apr. 1;47(2):335-42. doi:10.17776/csj.1838954

As of 2026, Cumhuriyet Science Journal will be published in six issues per year, released in February, April, June, August, October, and December

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

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

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