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2017, Vol.90, No.2

195-204

A Theoretical Guideline for Designing Effective Host Materials Based on 4,4′-Bis(9-carbazolyl)-1,1′-biphenyl Derivatives for Blue Phosphorescent Devices

Tomohiro Oshiyama ,*1,2Noriko Yasukawa ,1Hiroshi Kita ,1Toru Matsui ,2Masato Sumita ,3 and Kenji Morihashi *2
1KONICA MINOLTA, Inc., 2970 Ishikawa-machi, Hachioji-shi, Tokyo 192-8505
2Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1, Tennodai, Tsukuba, Ibaraki 305-8571
3National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044
https://doi.org/10.1246/bcsj.20160345

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Abstract

Development of host materials is crucial for organic electroluminescent devices. In order to generalize the way to molecular design the host materials, we here present a guideline to design effective host materials for blue phosphorescent devices based on 4,4′-bis(9-carbazolyl)-1,1′-biphenyl (CBP) derivatives, comparing some theoretical parameters of seven CBP derivatives with experimental ones in terms of thermal stability, T1 energy level, and band gap. Although our computation at the density functional theory level could not reproduce the absolute values and phenomena that were experimentally obtained, theoretical relative correlations between different molecules agreed with experimental ones. Indeed, both experimental and theoretical approaches predicted that the same molecule (1,1-bis(4-(9-carbazolyl)-phenyl)cyclohexane) was viable as blue host material among the target molecules in terms of thermal stability, the T1 state with the LE character within carbazole moieties and T1 energy 3.00 eV higher than that of blue emitters. The qualitative guideline we proposed would be potentially helpful to save experimental work to design other hole- or electron-transporting materials.

figure

We present a guideline to design effective host materials for blue phosphorescent devices based on CBP derivatives, comparing some theoretical parameters of seven CBP derivatives with experimental ones. Indeed, both experimental and theoretical approaches predicted that the same molecule CBPCY was viable as blue host material among the target molecules.

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