Ab initio molecular orbital study of 1,3,5-triazine derivatives for phosphorescent organic light emitting devices

Ta Ya Chu; Meng Huan Ho; Jenn-Fang Chen; Chin H. Chen

doi:10.1016/j.cplett.2005.08.149

Ab initio molecular orbital study of 1,3,5-triazine derivatives for phosphorescent organic light emitting devices

Ta Ya Chu^*, Meng Huan Ho, Jenn-Fang Chen, Chin H. Chen

^*Corresponding author for this work

Department of Electrophysics

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

Abstract

Novel triplet host materials 2,4,6-tris(diarylamino)-1,3,5-triazine derivatives (TRZ1-TRZ4) have been reported and from which TRZ2 as a host for Ir(ppy)₃ was particularly useful in producing high efficiency phosphorescent organic light emitting diodes (OLEDs). This Letter reports the molecular orbital and energy level of these derivatives determined by ab initio calculation. The calculated triplet bandgap energy of TRZ1 has been found to be larger than that of TRZ2 and the TRZ1 molecules and has the lowest dipole moment which infers the highest carrier mobility. Therefore, TRZ1 has the potential to be a superb triplet host material and electron transport material.

Original language	English
Pages (from-to)	137-140
Number of pages	4
Journal	Chemical Physics Letters
Volume	415
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.08.149
State	Published - 24 Oct 2005

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title = "Ab initio molecular orbital study of 1,3,5-triazine derivatives for phosphorescent organic light emitting devices",

abstract = "Novel triplet host materials 2,4,6-tris(diarylamino)-1,3,5-triazine derivatives (TRZ1-TRZ4) have been reported and from which TRZ2 as a host for Ir(ppy)3 was particularly useful in producing high efficiency phosphorescent organic light emitting diodes (OLEDs). This Letter reports the molecular orbital and energy level of these derivatives determined by ab initio calculation. The calculated triplet bandgap energy of TRZ1 has been found to be larger than that of TRZ2 and the TRZ1 molecules and has the lowest dipole moment which infers the highest carrier mobility. Therefore, TRZ1 has the potential to be a superb triplet host material and electron transport material.",

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AU - Chu, Ta Ya

AU - Ho, Meng Huan

AU - Chen, Jenn-Fang

AU - Chen, Chin H.

PY - 2005/10/24

Y1 - 2005/10/24

N2 - Novel triplet host materials 2,4,6-tris(diarylamino)-1,3,5-triazine derivatives (TRZ1-TRZ4) have been reported and from which TRZ2 as a host for Ir(ppy)3 was particularly useful in producing high efficiency phosphorescent organic light emitting diodes (OLEDs). This Letter reports the molecular orbital and energy level of these derivatives determined by ab initio calculation. The calculated triplet bandgap energy of TRZ1 has been found to be larger than that of TRZ2 and the TRZ1 molecules and has the lowest dipole moment which infers the highest carrier mobility. Therefore, TRZ1 has the potential to be a superb triplet host material and electron transport material.

AB - Novel triplet host materials 2,4,6-tris(diarylamino)-1,3,5-triazine derivatives (TRZ1-TRZ4) have been reported and from which TRZ2 as a host for Ir(ppy)3 was particularly useful in producing high efficiency phosphorescent organic light emitting diodes (OLEDs). This Letter reports the molecular orbital and energy level of these derivatives determined by ab initio calculation. The calculated triplet bandgap energy of TRZ1 has been found to be larger than that of TRZ2 and the TRZ1 molecules and has the lowest dipole moment which infers the highest carrier mobility. Therefore, TRZ1 has the potential to be a superb triplet host material and electron transport material.

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Ab initio molecular orbital study of 1,3,5-triazine derivatives for phosphorescent organic light emitting devices

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