Tailoring Nonlinear Optical Response: Impact of Substituents in Thiazole-Azo Polymers

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dc.contributor.authorWaszkowska, Karolina
dc.contributor.authorSmokal, Vitaliy
dc.contributor.authorKarakaya, Mustafa
dc.contributor.authorKarakas, Asli
dc.contributor.authorKityk, Andriy, V
dc.contributor.authorMigalska-Zalas, Anna
dc.contributor.authorSahraoui, Bouchta
dc.date.accessioned2026-04-25T14:20:04Z
dc.date.available2026-04-25T14:20:04Z
dc.date.issued2025
dc.departmentSinop Üniversitesi
dc.description.abstractThis study explores how different chemical substituents impact the nonlinear optical (NLO) behavior of specialized thiazole-azo polymer thin films. Using the well-known Maker fringe technique, we dive into their second-and third-harmonic generation capabilities (SHG and THG, respectively), revealing key NLO parameters such as second-and third-order susceptibility. The findings show that these thiazole-azo polymers exhibit impressive NLO responses, positioning them as strong candidates for advanced optoelectronic applications driven by NLO phenomena. These materials, with their remarkable NLO enhancements, hold promise for the future optical devices. To investigate the microscopic second-and third-order NLO phenomena of title structures, we compute the electric dipole moments (mu), static and dynamic dipole polarizabilities (alpha), second-order ((3) and third-order (gamma) hyperpolarizabilities using density functional theory (DFT). We calculate the frequency-dependent second-(chi(2)) and third-order (chi(3)) susceptibilities through the time-dependent Hartree-Fock (TDHF) technique. The one-photon absorption (OPA) properties of the examined thin films are also computed, and both theoretical and experimental UV-Vis spectra are presented. Furthermore, the outcomes of the analyzed and simulated OPA spectra, (chi(2)) and (chi(3)) susceptibilities are compared to highlight their compatibility. The investigated materials demonstrate significant quadratic and cubic hyperpolarizabilities and susceptibilities with non-zero values, showcasing substantial second-and third-order optical nonlinearity. To enhance understanding of the molecular orbital (MO) structures, we interpret the highest occupied molecular orbitals (HOMOs), lowest unoccupied molecular orbitals (LUMOs), and HOMO-LUMO energy gaps from DFT.
dc.description.sponsorshipMinistry of Education and Science of Ukraine [0124U001177]; H2020 EU project: TeraHertz [2023_00057, 101086493]; Marie Curie Actions (MSCA) [101086493] Funding Source: Marie Curie Actions (MSCA)
dc.description.sponsorshipThis work was supported partly by Ministry of Education and Science of Ukraine within the projects Polymer systems and nanocomposites for optoelectronics (no. 0124U001177) and Partly by the project TeraHertz that has received funding from the H2020 EU project: TeraHertz (2023_00057) Staff exchanges projects: Marie Sklodowska-Curie Actions Developing talents, advancing research (2023-2028) grant agreement nr 101086493 entitled as Novel Technologies and Materials for TeraHertz Radiation Control.
dc.identifier.doi10.1016/j.saa.2025.126495
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.orcid0000-0003-0746-7327
dc.identifier.orcid0000-0001-6832-8625
dc.identifier.orcid0000-0002-4823-3220
dc.identifier.pmid40483794
dc.identifier.scopus2-s2.0-105007499437
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.saa.2025.126495
dc.identifier.urihttps://hdl.handle.net/11486/8335
dc.identifier.volume343
dc.identifier.wosWOS:001510707500001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20260420
dc.subjectDFT
dc.subjectHyperpolarizability
dc.subjectMO analyze
dc.subjectNonlinear optics
dc.subjectNonlinear susceptibility
dc.subjectSecond Harmonic generation
dc.subjectThiazole-Azo polymers
dc.subjectThird Harmonic generation
dc.titleTailoring Nonlinear Optical Response: Impact of Substituents in Thiazole-Azo Polymers
dc.typeArticle

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