Dynamics of polythiophene

Abstract

It is well known that defects play a central role in the values of the transport properties of the conducting polymers. With the aim of determining the nature of these defects in polythiophene, the dynamics of this compounds are investigated. In this paper, results concerning the first-order and second-order infrared absorption spectra of a finite and infinite chain are reported. The calculated values of the frequencies of active vibrational modes (infrared and Raman) are in very good agreement with experimental data for the hydrogenated and the deuterated polymers. This analysis enabled the authors to determine the frequencies of peaks which are most probably due to the presence of defects.