Computation of the electronic structure and conduction properties of poly(pyrrole–isonaphthopyrrole) quasi-one-dimensional superlattices

Abstract

The electronic spectra of various quasi-one-dimensional compositional superlattices (copolymers)(A_m B_n)_x of polypyrrole (PPY) and polyisonaphthopyrrole (PINPY) belonging to the class of Type I superlattices have been calculated in the tight-binding approximation using a direct numerical approach. The trends in their electronic structure and conduction properties as a function of (i) composition (m/n), (ii) block sizes m and n and (iii) arrangement of the blocks in the copolymer chain are discussed. The results obtained are important guidelines for designing copolymers with tailor-made conduction properties.