Ab initio study of the electronic structure and conduction properties of oxy-derivatives of polythiophene

Abstract

The electronic structure and conduction properties of two oxy-derivatives of polythiophene (PTP), polythiophene monoxide (PTMO) and polythiophenedioxide (PTDO) have been investigated on the basis of the ab initio Hartree Fock crystal orbital method using double-zeta basis set. The addition of oxygen atoms at sulphur in PTP is found to considerably influence the electronic properties of PTP. Both PTMO and PTDO are predicted to have much smaller band gap than PTP. The nature of quasi-one dimensional superlattices of PTP with both PTMO and PTDO and their electronic properties are also briefly discussed.