Abstract
Results of the electronic structure and conduction properties of the recently synthetized polyisothianaphthene (PITN), a conjugated organic polymer with the smallest energy gap, obtained with the aid of the ab initio Hartree-Fock crystal orbital method are presented. Comparison of its electronic properties with those of polythiophene (PTP) shows PITN to be a better candidate than PTP for forming conductive materials through doping. The effect of the hetero substitution and the substitution at the carbon skeleton on the conduction properties of PITN is also discussed.
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