Publication
The Journal of Chemical Physics
Paper

Relationship between band gap and bond length alternation in organic conjugated polymers

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Abstract

We describe calculations of the evolution of the band gap as a function of geometry in conjugated polymers based on aromatic rings: polyparaphenylene, polypyrrole, polythiophene. Our results demonstrate that the gap decreases as a function of increasing quinoid character of the backbone and is thus not minimal in the case of zero bond length alternation, in contrast to the situation found in polyacetylene-like compounds. We stress the consequences of these results for the understanding of the effects of doping and for the design of new organic polymers with small gaps. © 1985 American Institute of Physics.

Date

01 Jan 1985

Publication

The Journal of Chemical Physics

Authors

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