Abstract :
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) (AmBn)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=CCF2 in PSICF and Y=CC(CN)2 in PSICN). The trends in the electronic structures and conduction properties of these copolymers (AmBn)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.
