Electronic and optical aspects of novel quinoxaline derivatives as electron donor materials for bulk heterojunction solar cells

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dc.authorscopusid57194021633
dc.authorscopusid57226018110
dc.authorscopusid26655262600
dc.authorscopusid56149593100
dc.contributor.authorAboulouard, Abdelkhalk
dc.contributor.authorDemir, Nefise
dc.contributor.authorCan, Mustafa
dc.contributor.authorEl Idrissi, Mohammed
dc.date.accessioned2024-08-25T18:38:47Z
dc.date.available2024-08-25T18:38:47Z
dc.date.issued2023
dc.departmentEge Üniversitesien_US
dc.description.abstractIn this paper, we design new forms of organic conjugated compounds-based quinoxaline derivatives. Specifically, we exploit density functional theory and time-dependent-density functional theory in order to study the struc-ture, the optic, the electronic, the reorganization energy and the photovoltaic features of such new molecules. Particularly, all engineered compounds have a narrow band gap in the range of 0.696-0.721 eV, high oscillator frequency and good optical properties. Moreover, the PCBM is employed as an electron acceptor. Employing global reactivity descriptors, we demonstrate that the molecules can efficiently emit electrons into the PCBM and the electrons are attracted to PCBM from molecules. In addition, the results show an appropriate open circuit voltage in the range of 0.338-0.362 V. The proposed compounds exhibit excellent electron transport and charge conduction from the donor to the acceptor. These new molecules show potential properties to develop bulk heterojunction organic photovoltaic cells.en_US
dc.identifier.doi10.1016/j.jmgm.2023.108462
dc.identifier.issn1093-3263
dc.identifier.issn1873-4243
dc.identifier.pmid37001439en_US
dc.identifier.scopus2-s2.0-85151285337en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.jmgm.2023.108462
dc.identifier.urihttps://hdl.handle.net/11454/101145
dc.identifier.volume121en_US
dc.identifier.wosWOS:000972370400001en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevier Science Incen_US
dc.relation.ispartofJournal of Molecular Graphics & Modellingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmz20240825_Gen_US
dc.subjectQuinoxalineen_US
dc.subjectDFTen_US
dc.subjectDonor materialsen_US
dc.subjectOrganic solar cellsen_US
dc.subjectPhotovoltaic Propertiesen_US
dc.subjectOrganic-Dyesen_US
dc.subjectFunctionalsen_US
dc.subjectPerformanceen_US
dc.titleElectronic and optical aspects of novel quinoxaline derivatives as electron donor materials for bulk heterojunction solar cellsen_US
dc.typeArticleen_US

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