Journal article
Polyfurans: A Computational Study
Israel Journal of Chemistry, Vol.54(6-May), pp.712-722
Jun/2014
Abstract
Polyfurans and furan-based polymers have recently emerged as a new class of conjugated materials. We undertook the first comprehensive computational study of polyfurans, especially doped polyfurans, and systematically compared their properties with those of the corresponding polythiophenes. Parent polyfuran has higher highest occupied crystal orbit and lowest unoccupied crystal orbit energies (by 0.25 and 0.61 eV, respectively), as well as a higher band gap (by 0.36 eV) and significantly larger twisting energy than that of polythiophenes. Doping of polyfuran and polythiophene was less exothermic than polyselenophene in all cases. For thermodynamic reasons, polyfurans should be easier to dope lightly than polythiophenes, whereas at heavy doping levels polyfurans and polythiophenes should be doped with similar ease.
Details
- Title
- Polyfurans; A Computational Study
- Creators
- Sagar Sharma (null) - The Weizmann Institute of ScienceNatalia Zamoshchik (null) - The Weizmann Institute of ScienceMichael Bendikov (null) - The Weizmann Institute of Science
- Resource Type
- Journal article
- Publication Details
- Israel Journal of Chemistry, Vol.54(6-May), pp.712-722; Jun/2014
- Number of pages
- 11
- Language
- English
- DOI
- https://doi.org/10.1002/ijch.201400008
- Grant note
- Israel Science Foundation; MINER-VA FoundationWe thank the Israel Science Foundation and the MINER-VA Foundation for financial support._ALMAME_DELIMITER_
- Record Identifier
- 993264108803596
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