Polarons and bipolarons in oligothiophenes: a first principles study

被引：39

作者：

Brocks, G ^{[1
]}

机构：

[1] Univ Twente, Dept Appl Phys, NL-7500 AE Enschede, Netherlands

来源：

SYNTHETIC METALS | 1999年 / 102卷 / 1-3期

关键词：

density functional calculations; local density approximations; polythiophene and derivatives;

D O I：

10.1016/S0379-6779(98)00958-8

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The shape and stability of polarons and bipolarons in oligothiophenes are studied systematically as a function of the oligomer length using first principles calculations. It is shown that the polaron is the stable charge carrier and that intrinsically the bipolaron is not stable with respect to separation into polarons. The polaron is rather large; a lower bound for its localization length is 60 Angstrom and an upper bound for the associated lattice relaxation energy is 0.04 eV. In actual materials its properties will be strongly modified by disorder which induces a smaller effective conjugation length.

引用

页码：914 / 915

页数：2

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