Charge Transfer Properties of Organic Semiconductor Molecules of Perylene Derivatives  

作　　者：谭英雄 刘剑波 李权 赵可清 

机构地区：[1]Key Laboratory of Advanced Functional Materials,Sichuan Province Higher Education System [2]College of Chemistry and Material Science, Sichuan Normal University

出　　处：《Chinese Journal of Structural Chemistry》2015年第3期335-343,共9页结构化学（英文）

基　　金：Supported by the National Natural Science Foundation of China(No.51273133);the Opening Project of National Key Laboratory of Theoretical Chemical Computation(No.K1202);the Department of Education in Sichuan Province(No.11ZB086)

摘　　要：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.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.

关 键 词：perylene derivatives density functional theory llole transter 

分 类 号：O649.5[理学—物理化学]