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) (A m B 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=CCF 2 in PSICF and Y=CC(CN) 2 in PSICN). The trends in the electronic structures and conduction properties of these copolymers (A m B 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.
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