Comparative study of the effect of incorporation of vinylene linkages on the electronic structures of heterocyclic polymers

Abstract

Using theab initioband structure results of double-zeta quality of polythiophene (PTP), polyfuran (PFU) and polyacetylene (PA), the effects of incorporation of varying percentages of vinylene units on the electronic structures and conduction properties of PTP and PFU have been investigated using a negative-factor counting method in the tight-binding approximation. Both periodic and aperiodic distributions of vinylene units have been studied. The results show that the incorporation of vinylene units makes the heterocyclic polymers better conductors of electricity both intrinsically as well as extrinsically and that the effects are more pronounced for the aperiodic distribution than for the periodic distribution.