Issue 19, 2015

A computational study of tri-s-triazine-based molecules as ambipolar host materials for phosphorescent blue emitters: effective geometric and electronic tuning

Abstract

A series of host molecules for blue electrophosphorescence have been designed using density functional theory by incorporating carbazole and tri-s-triazine. It is found that the carbazole ring should be coplanar with a tri-s-triazine ring for obtaining high triplet energy (ET). Results obtained from the electronic structure calculations show that the triplet energy, HOMO and LUMO energy levels and reorganization energy (λ) of the designed hosts can be modulated efficiently through different substitution patterns. This study provides theoretical insights into the nature of host molecules, and shows that the designed molecules with an NH2 group in a tri-s-triazine ring and an alkyl group in a carbazole ring can meet the requirements of the host materials for blue emitting phOLEDs owing to their high ET value, appropriate energy level alignment, balanced charge transfer, high triplet exciton-formation fraction (χT) and small difference between S1 and T1 excitation energy (ΔEST).

Graphical abstract: A computational study of tri-s-triazine-based molecules as ambipolar host materials for phosphorescent blue emitters: effective geometric and electronic tuning

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
09 Oct 2014
Accepted
30 Mar 2015
First published
31 Mar 2015

J. Mater. Chem. C, 2015,3, 4859-4867

Author version available

A computational study of tri-s-triazine-based molecules as ambipolar host materials for phosphorescent blue emitters: effective geometric and electronic tuning

J. Li, Z. Nie, H. Li, Y. Peng, Z. Wang, Z. Mai and W. Zheng, J. Mater. Chem. C, 2015, 3, 4859 DOI: 10.1039/C4TC02269F

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