Citation: TAN Ying-Xiong, LIU Jian-Bo, LI Quan, ZHAO Ke-Qing. Charge Transfer Properties of Organic Semiconductor Molecules of Perylene Derivatives[J]. Chinese Journal of Structural Chemistry, ;2015, 34(3): 335-343. doi: 10.14102/j.cnki.0254-5861.2011-0312 shu

Charge Transfer Properties of Organic Semiconductor Molecules of Perylene Derivatives

1.
Key Laboratory of Advanced Functional Materials, Sichuan Province Higher Education System;College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China

Received Date: 31 March 2014
Available Online: 5 January 2015
Fund Project: Supported by the National Natural Science Foundation of China (No. 51273133) (No. 51273133) the Opening Project of National Key Laboratory of Theoretical Chemical Computation (No. K1202) (No. K1202)

The charge transfer rates of perylene and its four derivatives were studied at the level of B3LYP/6-31G** by density functional theory. The results showed that the perylene and its four derivatives belonged to the semiconductor molecules, which released energy when electron was injected. Therefore, they were suitable to be used as the electron injection material. The introduction of OH group can improve the electron transfer rate significantly. The formations of intramolecular hydrogen bonds were unfavorable to the hole transfer, but conducive to the electron transfer. The perylene derivatives, 2,5-3,4,5-(trifluorophenyl)ethynyl-8,11-3,4,5-trihydroxyphenyl ethynyl, designed in this article had the hole transfer rate of 1.57 cm²/V·s^-1. Therefore, this kind of material will be potential hole transfer material with high transfer efficiency.
- perylene derivatives,
- density functional theory,
- hole transfer,
- electron transfer,
- organic semiconductors
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