Bandgap calculations for conjugated polymers

被引：147

作者：

Yang, SJ ^{[1
]}

Olishevski, P ^{[1
]}

Kertesz, M ^{[1
]}

机构：

[1] Georgetown Univ, Dept Chem, Washington, DC 20057 USA

来源：

SYNTHETIC METALS | 2004年 / 141卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

bandgap engineering; conducting polymers; oligomers; density functional theory; exchange;

D O I：

10.1016/j.synthmet.2003.08.019

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Various molecular and solid state quantum chemical methods are compared for their performance in predicting the bandgaps of conjugated polymers. Extrapolations based on oligomers provide an alternative way to calculate bandgaps. A combination of semi-empirical geometry optimization followed by a hybrid functional density functional theory (DFT) calculation for the energy levels of molecular oligomers provides a reliable and computationally efficient method for predicting bandgaps of a group of diverse conjugated polymers. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：171 / 177

页数：7

共 74 条

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[Anonymous], 1997, Handbook of Organic Conductive Molecules and Polymers

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