Electronic structure of polysilole and related compounds

Abstract

The electronic structures, in the optimized geometries, of polysilacyclopentadiene (polysilole), polygermacyclopentadiene, and silole-thiophene alternating copolymer, have been studied theoretically using the one-dimensional tight-binding self-consistent field crystal orbital (SCF-CO) method. It has been found that the band gap values of these polymers are slightly smaller than those of the ordinary five-membered polyheterocycles such as polythiophene. The larger σ-polarized nature between the Group IV atom and the carbon atom might be expected to exhibit a different behaviour, compared with polythiophene, when they are doped with ann-type dopant.