Comparative study of the electronic structure and conduction properties of polypyrrole, polythiophene, and polyfuran and their copolymers

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Abstract
A comparative study of the electronic structures and conduction properties of the three heterocyclic polymers polypyrrole, polythiophene, and polyfuran has been carried out using the results of ab initio crystal orbital calculations. Important electronic properties such as band gap, bandwidths, ionization potential, and electron affinity of these polymers are compared. The calculated trend in the values of the gap of the polymers is in excellent agreement with experiment. Our results predict polypyrrole to be the strongest candidate for oxidative (p) doping whereas polythiophene is predicted to have the greatest capacity for reductive (n) doping. It is shown that the electron affinity values depend more on the heterocyclic substitution whereas the values of the ionization potential are more influenced by substitution on the backbone. The problem of the copolymerization of these heterocyclic compounds is examined and the electronic density of states has been determined for various copolymers. The conduction properties of these copolymers are compared and discussed.