Electronic structure of heterocyclic ring chain polymers

被引：12

作者：

Brocks, G

Tol, A

机构：

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

[2] Philips Res Labs, NL-5656 AA Eindhoven, Netherlands

来源：

SYNTHETIC METALS | 1999年 / 101卷 / 1-3期

关键词：

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

D O I：

10.1016/S0379-6779(98)01416-7

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The band gaps, ionization potentials and electron affinities of conjugated chain polymers comprising heterocyclic aromatic rings are studied systematically as a function of atomic substitutions with N, O and S using first principles density functional calculations.

引用

收藏

页码：516 / 517

页数：2

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