Designing novel donor-acceptor copolymers using genetic algorithm
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
View Archive Info| Field | Value | |
| Creator |
Arora, Vinita
Bakhshi, A K |
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| Date |
2011-11-01T04:53:45Z
2011-11-01T04:53:45Z 2011-11 |
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| Identifier |
0975-0975(Online); 0376-4710(Print)
http://hdl.handle.net/123456789/12991 |
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| Description |
1555-1561
Using <i>ab initio </i>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 CF<sub>2</sub>, O, SiH<sub>2</sub> or CH<sub>2</sub> 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 CF<sub>2 </sub>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. |
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| Language |
en_US
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| Publisher |
NISCAIR-CSIR, India
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| Rights |
<img src='http://nopr.niscair.res.in/image/cc-license-sml.png'> <a href='http://creativecommons.org/licenses/by-nc-nd/2.5/in' target='_blank'>CC Attribution-Noncommercial-No Derivative Works 2.5 India</a>
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| Source |
IJC-A Vol.50A(11) [November 2011]
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| Subject |
Genetic algorithm
Polymers Conducting polymers Copolymers Donor-acceptor polymers Electronic properties Band gap Thiophene |
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| Title |
Designing novel donor-acceptor copolymers using genetic algorithm
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| Type |
Article
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