A DFT study on new photovoltaic dyes to investigate their NLO tuning at Near Infrared Region (NIR) as pull-push effect by end capped acceptors

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dc.contributor.authorHassan, Abrar U.
dc.contributor.authorSumrra, Sajjad H.
dc.contributor.authorNazar, Muhammad F.
dc.contributor.authorGüleryüz, Cihat
dc.date.accessioned2022-11-28T08:23:18Z
dc.date.available2022-11-28T08:23:18Z
dc.date.issued2022en_US
dc.departmentMeslek Yüksekokulları, Sağlık Hizmetleri Meslek Yüksekokulu, Optisyenlik Programıen_US
dc.description.abstractThroughout the opto-electronic devices industry, organic materials with considerable nonlinear optical (NLO) capabilities are being used. By employing 4,6-di(thiophen-2-yl)pyrimidine as a standard molecule, a series for new dyes (DMBMB1-DMBMB6) are created in the present paper by altering their functionalization with various electron acceptor (A) functional groups. The density functional fheory (DFT) and time dependent DFT (TD-DFT) based calculations have been performed to explore NLO responses by adjustment of different A units. The energy gap (Egap) of their highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) was ranged between 0.22-2.43 eV which was also used to calculate their global chemical parameters (GRPs). All the new dyes were subjected to UV-Vis studies revealing their frequencies being red shifted from starting dye (DMBMB). The theoretical investigations like frontier molecular orbital (FMO) and natural bond orbital (NBO) analysis was used to investigate their intramolecular charge transfer (ICT). The dye DMBMB6 had the greatest linear polarizability, first hyperpolarizability (αtotal), and second order hyperpolarizability (βtotal) for all the developed dyes. In conclusion, due of their low ICT, all the dyes showed potential NLO features. Scientific researchers would be able to harness these NLO features to discover NLO materials for current and future uses.en_US
dc.identifier.citationHassan, A. U., Sumrra, S. H., Nazar, M. F., Güleryüz, C. (2022). A DFT study on new photovoltaic dyes to investigate their NLO tuning at Near Infrared Region (NIR) as pull-push effect by end capped acceptors. Journal of Fluorescence, 1-15.en_US
dc.identifier.endpage15en_US
dc.identifier.scopus2-s2.0-85142135211
dc.identifier.scopusqualityQ3
dc.identifier.startpage1en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12939/3023
dc.identifier.wosWOS:000885227100001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorGüleryüz, Cihat
dc.language.isoen
dc.relation.ispartofJournal of Fluorescence
dc.relation.isversionof10.1007/s10895-022-03075-1en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectICTen_US
dc.subjectNBOen_US
dc.subjectNLOen_US
dc.subjectNon-fullereneen_US
dc.subjectUV–Vis studiesen_US
dc.titleA DFT study on new photovoltaic dyes to investigate their NLO tuning at Near Infrared Region (NIR) as pull-push effect by end capped acceptors
dc.typeArticle

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