Electronic structure and conduction properties of copolymers of silole based donor-acceptor polymers: effect of multi-neighbour interaction

Using the ab initio band structure results of two novel silole based donor-acceptor polymers PSICF (A)_x and PSICN (B)_x, the electronic structures and conduction properties of their various quasi-one-dimensional superlattices (copolymers) (A_mB_n)_x, belonging to the class of type-II staggered superlattices, have been investigated using negative factor counting method taking into account multi-neighbour interaction. Both PSICF and PSICN consist of a bicyclopentadisilole unit bridged by an electron-accepting group Y (Y=CCF₂ in PSICF and Y=CC(CN)₂ in PSICN). The trends in the electronic structures and conduction properties of these copolymers (A_mB_n)_x as a function of the (i) block sizes m and n; (ii) composition (m/n) and (iii) arrangement of blocks (periodic or aperiodic) in the copolymer chain are discussed. The results obtained are important guidelines for designing copolymers with tailor-made conduction properties.