Theoretical Designing of Novel Donor Acceptor Type Copolymer Comprising of Thiophene

Abstract

Using ab initio band structure results of three novel donor acceptor polymers (A)_x PCDT, (B)_x PMCT and (C)_x PFTh as the input, the electronic structures and conduction properties of their periodic and aperiodic copolymer (A_mB_nC_k)_x have been investigated. The method involves using negative factor counting method based on Dean’s negative eigenvalue theorem. In this article, the quasi-one-dimensional Type II staggered copolymers comprising of thiophene units on the basis of the band alignments of the constituent homopolymers were studied. The trends in their electronic structures and conduction properties as a function of (i) block sizes (m, n, k) and (ii) arrangement of the blocks (periodic or aperiodic) in the various copolymer chains are discussed. These trends are important guidelines to the experimentalists for designing novel electrically conducting polymers with tailor made conduction properties.