Unveiling the temperature-dependent optoelectronic performance of acrylonitrile derivatives for organic semiconductors: A comprehensive DFT and experimental analysis

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dc.contributor.authorOzen, Leyla Babali
dc.contributor.authorEkici, Oner
dc.contributor.authorOzkan, Gul
dc.contributor.authorOzen, Furkan
dc.contributor.authorGunduz, Bayram
dc.contributor.authorCin, Gunseli Turgut
dc.date.accessioned2026-04-25T14:19:57Z
dc.date.available2026-04-25T14:19:57Z
dc.date.issued2026
dc.departmentSinop Üniversitesi
dc.description.abstractThis study investigates the optoelectronic properties, crystal structures, and thermodynamic behaviors of two newly synthesized hydroxy-substituted phenylacrylonitrile derivatives (3a and 3b), starting from their synthesis. Experimental findings demonstrate that compound 3a exhibits superior optical semiconductor potential, particularly due to its lower band gap values. To better understand the mechanisms responsible for this superiority, the thermodynamic properties of the molecules-including heat capacity, entropy, enthalpy, and total energy-were systematically calculated using Density Functional Theory (DFT) at room temperature and over a temperature range. While the relationship between molecular dynamics and non-radiative decay is acknowledged in the literature, the quantitative impact of temperature-dependent thermodynamic parameters on the optoelectronic performance of organic semiconductors, as well as the mechanisms behind this effect, remains insufficiently explored. This research addresses this gap by demonstrating that the lower heat capacity, enthalpy, and entropy values of compound 3a, in comparison to 3b, are directly associated with reduced molecular dynamism and consequently enhanced optical efficiency. Linking electronic structure to thermodynamic rigidity reveals that reduced vibrational freedom in compound 3a extends exciton lifetimes, illuminating temperaturedependent decay pathways and highlighting its promise as a flexible optoelectronic active layer.
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.sponsorshipMany thanks to 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 Aygun (Dokuz Eylul University) for DFT calculations using Gaussian with GaussView.
dc.identifier.doi10.1016/j.jpcs.2025.113166
dc.identifier.issn0022-3697
dc.identifier.issn1879-2553
dc.identifier.orcid0000-0001-5800-5021
dc.identifier.orcid0000-0001-9023-6604
dc.identifier.scopus2-s2.0-105015303168
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.jpcs.2025.113166
dc.identifier.urihttps://hdl.handle.net/11486/8282
dc.identifier.volume208
dc.identifier.wosWOS:001570971900003
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofJournal of Physics and Chemistry of Solids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20260420
dc.subjectTemperature-dependent DFT
dc.subjectAcrylonitrile
dc.subjectX-ray diffraction
dc.subjectOptical band gaps
dc.subjectRefractive index
dc.subjectOptical properties
dc.subjectThermodynamic parameters
dc.titleUnveiling the temperature-dependent optoelectronic performance of acrylonitrile derivatives for organic semiconductors: A comprehensive DFT and experimental analysis
dc.typeArticle

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