DFT calculations of photophysical properties of ethylen-dioxy-thiophen derivatives oligomers with optoelectronic functionalities

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dc.contributor.authorNinis, Ouafae
dc.contributor.authorEl Kharrim, Abderrahman
dc.contributor.authorAgda, Fatima
dc.contributor.authorNebbach, Diae
dc.contributor.authorKaya, Savas
dc.contributor.authorAbarkan, Mustapha
dc.contributor.authorBouachrine, Mohammed
dc.date.accessioned2024-10-26T18:11:06Z
dc.date.available2024-10-26T18:11:06Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractMaterials with pi-conjugated system can absorb sunlight, create photo-generated current or even produce light. The easiness of its manipulation combined with cheap process has made organic components pro-vide a new attractive field for electronic materials research. This paper presents computational study of pi-conjugated oligomers structure. In this regard, we used density functional theory (DFT) calculations to analyze the geometry of oligomers based of EDOT (3,4-ethylen dioxythiophen) and VC (vinyl-carbazol). The band gap with simulated spectra (UV-Vis spectra, emission spectra) and several photovoltaic proper-ties like open-circuit photovoltage (Voc) and light harvesting efficiency (LHE) are predicted and discussed for giving theoretical knowledge of studied compound efficacity in photovoltaic applications.(c) 2023 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2023.135332
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85150438182
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2023.135332
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30514
dc.identifier.volume1284
dc.identifier.wosWOS:000967437900001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectBulk heterojunction
dc.subjectOrganic semi-conductors
dc.subjectEthylen-dioxy-thiophen
dc.subjectDensity Functional theory
dc.titleDFT calculations of photophysical properties of ethylen-dioxy-thiophen derivatives oligomers with optoelectronic functionalities
dc.typeArticle

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