Experimental and Theoretical Investigation of the Electronic, Optical, and Structural Properties of 2-(3,5-Bistrifluoromethylphenyl)-3-(4-Methoxyphenyl)acrylonitrile for Photonic Applications

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dc.contributor.authorOzen, Leyla Babali
dc.contributor.authorOzen, Furkan
dc.contributor.authorGunduz, Bayram
dc.contributor.authorCin, Gunseli Turgut
dc.contributor.authorEkici, Oner
dc.date.accessioned2026-04-25T14:19:44Z
dc.date.available2026-04-25T14:19:44Z
dc.date.issued2025
dc.departmentSinop Üniversitesi
dc.description.abstractHerein, the changes in the electronic, optical, and structural properties of 2-(3,5-bistrifluoromethylphenyl)-3-(4-methoxyphenylacrylonitrile) (PAN) are investigated using both experimental and theoretical techniques. The electronic and photonic parameters of the compound are examined experimentally and theoretically in different solvents (acetone and (dimethyl sulfoxide) DMSO). The calculated FT-IR, NMR, and UV-vis spectral values are compared with density functional theory calculations, and their agreement with experimental results is evaluated. The optical parameters of the compound in acetone and DMSO, including the absorption band edge, optical bandgap, refractive index, and contrast values, are analyzed in detail. The optical bandgaps of the molecule in acetone and DMSO are found to be 3.106 and 3.088 eV, respectively. Additionally, the lower optical band edge in DMSO compared to acetone indicates that DMSO is a more suitable solvent for photonic devices requiring a lower band edge. The nonlinear optical properties of the compound, including polarizability, hyperpolarizability, and dipole moments, are examined to assess its suitability for photonic applications. Furthermore, a photonic device based on PAN is fabricated, and its electronic properties are investigated in the dark and under UV illumination at 254, 365, and 400 nm.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [KBAG-119Z608]; Akdeniz University Scientific Research Projects Unit (AU-BAP) [FBA-2020-5403, FDK-2022-6056]
dc.description.sponsorshipThe author thank the Scientific and Technological Research Council of Turkey (TUBITAK, KBAG-119Z608) and Akdeniz University Scientific Research Projects Unit (AU-BAP, FBA-2020-5403, and FDK-2022-6056) for financial support, and Dr. Muhittin Ayguen (Dokuz Eyluel University) for DFT calculations using Gaussian with GaussView.
dc.identifier.doi10.1002/pssa.202400906
dc.identifier.issn1862-6300
dc.identifier.issn1862-6319
dc.identifier.issue13
dc.identifier.orcid0000-0001-5800-5021
dc.identifier.orcid0000-0001-9023-6604
dc.identifier.scopus2-s2.0-86000643279
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1002/pssa.202400906
dc.identifier.urihttps://hdl.handle.net/11486/8140
dc.identifier.volume222
dc.identifier.wosWOS:001524688600015
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofPhysica Status Solidi A-Applications and Materials Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20260420
dc.subjectacrylonitrile
dc.subjectcharacterizations
dc.subjectdensity functional theory
dc.subjectoptical bandgaps
dc.subjectoptical properties
dc.subjectphotonic devices
dc.subjectrefractive indices
dc.titleExperimental and Theoretical Investigation of the Electronic, Optical, and Structural Properties of 2-(3,5-Bistrifluoromethylphenyl)-3-(4-Methoxyphenyl)acrylonitrile for Photonic Applications
dc.typeArticle

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