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Huang D.,Jiangsu Hecheng Advanced Materials Co. | Tan Y.,Jiangsu Hecheng Advanced Materials Co. | Sun Y.,Jiangsu Hecheng Advanced Materials Co. | Zheng C.,CAS Technical Institute of Physics and Chemistry | Wang Z.,State Intellectual Property Office of the P.R.C
Journal of the Society for Information Display | Year: 2015

The hole reorganization energy and excited states characteristics of N,N′-bis(naphthalen-1-y)-N,N′-bis(phenyl)benzidine (NPB), phenyl arylamine, diphenyl arylamine (DP), and terphenyl arylamine (TP) are investigated using time-dependent density functional theory. It is shown that the hole transport characteristics of the materials TP and DP are better than the commercially available materials NPB. The quantum chemical calculation method accesses a powerful tool by which the potential hole transport materials can be easy to screen out. The author calculates the properties of three arylamine molecules by quantum chemistry and forecasts the terphenyl arylamine molecules are very suitable for application as hole transport materials in organic light-emitting diodes. © Copyright 2015 Society for Information Display. Source

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