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Title: Designing novel donor-acceptor copolymers using genetic algorithm
Authors: Arora, Vinita
Bakhshi, A K
Keywords: Genetic algorithm;Polymers;Conducting polymers;Copolymers;Donor-acceptor polymers;Electronic properties;Band gap;Thiophene
Issue Date: Nov-2011
Publisher: NISCAIR-CSIR, India
Abstract: Using ab initio band structure results of five donor-acceptor polymers, the electronic structure and conduction properties of their novel binary copolymers have been investigated. One of the donor-acceptor polymers based on thiophene (PCNTh) is common in all the copolymers while second one is varied by replacing S atom with CF2, O, SiH2 or CH2 respectively. The effect of substitution on the electronic properties of the copolymer is investigated. In order to calculate the electronic properties of the copolymers and to obtain the copolymer possessing minimum band gap, genetic algorithm is used along with negative factor counting and inverse iteration technique. The copolymer containing CF2 units is found to have the lowest band gap and hence maximum intrinsic conductivity. Investigations involving variation in block sizes of the homopolymer units suggest that copolymers containing lower concentration of PCNTh are better candidates for both intrinsic as well as extrinsic conductivity.
Page(s): 1555-1561
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.50A(11) [November 2011]

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