Effect of perfluorination on the charge-transport properties of organic semiconductors: density functional theory study of perfluorinated pentacene and sexithiophene

被引：125

作者：

Chen, HY ^{[1
]}

Chao, I ^{[1
]}

机构：

[1] Acad Sinica, Inst Chem, Taipei 115, Taiwan

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 401卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.11.125

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory calculations were carried out to investigate the effect of perfluorination on the reorganization energy of charge-transport process. Fluorine substitution was found to increase the reorganization energy. disadvantageous for charge-transport. The enhancement of lambda is attributed to additional contributions from the stretching of C-F bonds. On the other hand. perfluorination tends to increase electron affinity and ionization potential of compounds, flavoring for electron- rather than hole-transport in viewpoints of thermodynamic stability and injection barrier charge. Based on these findings. valuable guidelines for the design of n-type materials with improved performance were proposed. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：539 / 545

页数：7

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