Molecular designing of novel ternary copolymers of donor-acceptor polymers using genetic algorithm

作者：Arora Vinita; Bakhshi A K^*

来源：Chemical Physics, 2010, 373(3): 307-312.

DOI：10.1016/j.chemphys.2010.06.013

• Theoretical chemistry
• Genetic algorithm
• Conducting polymers
• Electronic structures
• Copolymers
• Donor-acceptor polymers
• Band gap

An efficient designing route to novel ternary copolymers consisting of polypyrrole (PPy), polythiophene (PTh) and polyfuran (PFu) is developed with the help of genetic algorithm. Using the band structure results obtained from ab initio crystal orbital (CO) calculations, the electronic structures and conduction properties of real ternary copolymers based on donor acceptor type polymers are investigated. The electron rich heterocyclic rings in the backbone chain of the copolymer are joined together by electron withdrawing groups Y, carbonyl group (>C=O) and difluoromethylene group (>C=CF(2)) in an attempt to design the conducting polymer with lowest band gap. A comparative study of various electronic properties is presented. The effects of substitution on the behaviour and properties of the copolymers as well as on the density of states (DOS) are discussed. Band gap decreases as a result of substitution on the polymer backbone chain due to decrease in ionization potential and increase in electron affinity values. This is expected to enhance the intrinsic conductivity of the resulting copolymer. Use of alternate donor acceptor moieties within the repeat units should maximize the extended pi conjugation.

• 出版日期2010-8-3