Computational and experimental investigations of a cyano group containing novel small molecule organic semiconductor

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dc.contributor.authorGoreci, C. Yorur
dc.contributor.authorKazici, M.
dc.contributor.authorBozar, S.
dc.contributor.authorGokce, H.
dc.contributor.authorGunes, S.
dc.date.accessioned2024-12-24T19:24:39Z
dc.date.available2024-12-24T19:24:39Z
dc.date.issued2021
dc.departmentSiirt Üniversitesi
dc.description.abstractA novel cyano group containing small molecule, namely TAc-Cl was synthesized and characterized. We have performed experimental and Density Functional Theory (DFT) studies to investigate its vibrational frequencies, absorption characteristics and molecular orbital energy levels. Natural Bond Orbital (NBO) and Molecular Electrostatic Potential (MEP) studies through DFT calculations revealed TAc-Cl's potential use as an acceptor molecule. According to electronic energy levels of TAc-Cl molecule obtained from DFT approach, poly(3-hexyl)thiophene (P3HT), which is a conjugated polymer, was selected to be used as donor with novel designed and synthesized molecule for organic solar cells. We have fabricated inverted type organic solar cells and investigated TAc-Cl as a potential acceptor using it as an active layer blended with P3HT in the bulk heterojunction concept.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (Tubitak) [117F079]
dc.description.sponsorshipThe financial support of the Scientific and Technological Research Council of Turkey (Tubitak) under the Project Number of 117F079 is highly acknowledged.
dc.identifier.doi10.1007/s10854-021-06030-1
dc.identifier.endpage14763
dc.identifier.issn0957-4522
dc.identifier.issn1573-482X
dc.identifier.issue11
dc.identifier.scopus2-s2.0-85105508475
dc.identifier.scopusqualityQ2
dc.identifier.startpage14749
dc.identifier.urihttps://doi.org/10.1007/s10854-021-06030-1
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6078
dc.identifier.volume32
dc.identifier.wosWOS:000646951100004
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Materials Science-Materials in Electronics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.titleComputational and experimental investigations of a cyano group containing novel small molecule organic semiconductor
dc.typeArticle

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