Structural and electronic properties of oligo- and polythiophenes modified by substituents

Beilstein Journal of Nanotechnology

Simon P. Rittmeyer¹  Axel Groß¹ 

[1] Institute of Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, D-89069 Ulm, Germany;

关键词: band gaps;    conducting polymers;    density functional theory calculations;    molecular electronics;    oligothiophenes;   

DOI  :  10.3762/bjnano.3.101

来源: DOAJ

【 摘 要 】

The electronic and structural properties of oligo- and polythiophenes that can be used as building blocks for molecular electronic devices have been studied by using periodic density functional theory calculations. We have in particular focused on the effect of substituents on the electronic structure of thiophenes. Whereas singly bonded substituents, such as methyl, amino or nitro groups, change the electronic properties of thiophene monomers and dimers, they hardly influence the band gap of polythiophene. In contrast, phenyl-substituted polythiophenes as well as vinyl-bridged polythiophene derivatives exhibit drastically modified band gaps. These effects cannot be explained by simple electron removal or addition, as calculations for charged polythiophenes demonstrate.

【 授权许可】

Unknown