AB-INITIO STUDY OF THE ELECTRONIC-STRUCTURE AND CONDUCTION PROPERTIESOF OXY-DERIVATIVES OF POLYTHIOPHENE

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