Molecular engineering of donor–acceptor co-polymers for bulk heterojunction solar cells

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dc.contributor.authorBalanay, Mannix P.
dc.contributor.authorKim, Dong Hee
dc.creatorMannix P., Balanay
dc.date.accessioned2017-12-15T06:04:03Z
dc.date.available2017-12-15T06:04:03Z
dc.date.issued2015-03-01
dc.description.abstractAbstract We report a computational modeling, based on DFT and TD-DFT methodologies, on the structural, electronic, and optical properties of different donor–acceptor co-polymer system in bulk heterojunction solar cells. The donor moieties that were considered were the derivatives of thienocyclopentathiophene, fluorene, and thienobenzothiophene. We utilized for the acceptor groups the moieties of thieno[3,4-b]pyrrole-4,6-dione; thieno[3,4-b] thiophene-4,6-dione; tetrafluoro-1,3-dihydrothieno[3,4-c]thiophene and its non-fluorinated counterpart; various electron-donating substituents within the fused π-conjugated polymer system; and 3-fluoroselenophenothiophene. Among the donor–acceptor combination, the best in terms of molecular energy levels, energetic driving force, maximum absorption, calculated open-circuit voltage, reorganization energies, ionization potential, and electron affinity are poly[(bisthieno(bisthieno[3,2-b:2′,3′-d]thiophene)- alt-(5-alkyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione)] and poly[(4,8-dimethyl[1,3] oxazolo[5,4-f][1,3]benzoxazole)- alt-(thieno[3,4-d]pyrimidine)].en_US
dc.identifierDOI:10.1016/j.comptc.2014.12.016
dc.identifier.citationMannix P. Balanay, Dong Hee Kim, Molecular engineering of donor–acceptor co-polymers for bulk heterojunction solar cells, In Computational and Theoretical Chemistry, Volume 1055, 2015, Pages 15-24en_US
dc.identifier.issn2210271X
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S2210271X14005465
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/2938
dc.language.isoenen_US
dc.publisherComputational and Theoretical Chemistryen_US
dc.relation.ispartofComputational and Theoretical Chemistry
dc.rights.licenseCopyright © 2014 Elsevier B.V. All rights reserved.
dc.subjectDensity functional theoryen_US
dc.subjectExchange–correlation functionalsen_US
dc.subjectOligomer extrapolation techniqueen_US
dc.subjectReorganization energiesen_US
dc.subjectExcitation energiesen_US
dc.titleMolecular engineering of donor–acceptor co-polymers for bulk heterojunction solar cellsen_US
dc.typeArticleen_US
elsevier.aggregationtypeJournal
elsevier.coverdate2015-03-01
elsevier.coverdisplaydate1 March 2015
elsevier.endingpage24
elsevier.identifier.doi10.1016/j.comptc.2014.12.016
elsevier.identifier.eid1-s2.0-S2210271X14005465
elsevier.identifier.piiS2210-271X(14)00546-5
elsevier.identifier.scopusid84920736104
elsevier.openaccess0
elsevier.openaccessarticlefalse
elsevier.openarchivearticlefalse
elsevier.startingpage15
elsevier.teaserWe report a computational modeling, based on DFT and TD-DFT methodologies, on the structural, electronic, and optical properties of different donor–acceptor co-polymer system in bulk heterojunction...
elsevier.volume1055
workflow.import.sourcescience

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