DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses

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dc.contributor.authorHassan, Abrar U.
dc.contributor.authorSumrra, Sajjad H.
dc.contributor.authorZafar, Muddassar
dc.contributor.authorMohyuddin, Ayesha
dc.contributor.authorNoreen, Sadaf
dc.contributor.authorGüleryüz, Cihat
dc.date.accessioned2023-08-21T06:14:57Z
dc.date.available2023-08-21T06:14:57Z
dc.date.issued2023en_US
dc.departmentMeslek Yüksekokulları, Sağlık Hizmetleri Meslek Yüksekokulu, Optisyenlik Programıen_US
dc.description.abstractContext: The organic solar cells (OSCs) are being developed with the goal of improving their photovoltaic capabilities. Here, utilizing computational methods, six new nonfullerene acceptors (NFA) comprising dyes (A1-A6) have been created by end-group alterations of the Y123 framework as a standard (R). Methods: The DFT-based investigations at B3LYP/6-31G + (d,p) level were applied to evaluate their properties. The planar geometries associated with these structures, which lead to improved conjugation, were validated by the estimation of molecular geometries. Dyes A1-A6 have shorter Egap than R, according to a frontier molecular orbital (FMO) investigation, which encourages charge transfer in them. The dyes with their maximum absorption range were shown by optical properties to be 692-711 nm, which is significantly better than R with its 684 nm range. Their electrostatic and Mulliken charge patterns provided additional evidence of the significant separation of charges within these structures. All the dyes A1-A6 had improved light harvesting efficiency (LHE) values as compared to Y123, highlighting their improved capacity to generate charge carriers by light absorption. With the exception of dye A4, all newly developed dyes might have a superior rate of charge carrier mobility than R, according to reorganization energies λre. Dyes A3 and A4 had the greatest open-circuit voltage (Voc). Dye A3 exhibited improvement in all of its examined properties, making it a promising choice in DSSC applications.en_US
dc.identifier.citationHassan, A. U., Sumrra, S. H., Zafar, M., Mohyuddin, A., Noreen, S., & Güleryüz, C. (2023). DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses. Journal of Molecular Modeling, 29(8).en_US
dc.identifier.issue8en_US
dc.identifier.scopus2-s2.0-85165552921
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://hdl.handle.net/20.500.12939/3675
dc.identifier.volume29en_US
dc.identifier.wosWOS:001036834200001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorGüleryüz, Cihat
dc.language.isoen
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.isversionof10.1007/s00894-023-05668-4en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectComputational studyen_US
dc.subjectFMOen_US
dc.subjectOrganic solar cellsen_US
dc.subjectY123 frameworken_US
dc.titleDFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses
dc.typeArticle

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