Exploration of deep UV-NLO responses of non-conjugated crystal systems by harnessing aprotic solvents: DFT vs experimental

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dc.contributor.authorGüleryüz, Cihat
dc.contributor.authorMohyuddin, Ayesha
dc.contributor.authorHassan, Abrar U.
dc.date.accessioned2024-09-11T07:51:51Z
dc.date.available2024-09-11T07:51:51Z
dc.date.issued2024en_US
dc.departmentMeslek Yüksekokulları, Sağlık Hizmetleri Meslek Yüksekokulu, Optisyenlik Programıen_US
dc.description.abstractThis study introduces a newly found form of a non-conjugated crystal called 1,3,5-triazine-2,4,6-triamine polymorph (TT), TT ), which demonstrates a well-rounded UV nonlinear optical (NLO) behavior. By employing solvent-assisted Tauc bandgap adjustment, the crystal's structure was altered, leading to improved optical characteristics. The material's monoclinic polymorph displays adjustable bandgaps that are impacted by the choice of solvent during the crystallization process. When evaluated against a chemical potential of-2.61 eV, its characteristics were forecasted. Charge displacement across the aromatic ring is observed in the solvent stage, while molecular electrostatic potential (MEP) surfaces highlighted the nitrogen atoms as nucleophilic. The comparative examination of its energy gaps (E gaps ) offers significant perspectives on their prospective uses. Understanding these energy differences is crucial for choosing materials for specific applications like electronic devices, sensors, or catalysis. Moreover, comprehending charge distributions and nucleophilic tendencies can influence the creation of new materials with customized attributes for diverse uses in fields such as chemistry, materials science, and beyond.en_US
dc.identifier.citationGüleryüz, C., Mohyuddin, A., Hassan, A.U. (2024). Exploration of deep UV-NLO responses of non-conjugated crystal systems by harnessing aprotic solvents: DFT vs experimental. Optical Materials, 156. 10.1016/j.optmat.2024.116023en_US
dc.identifier.issn0925-3467
dc.identifier.issn1873-1252
dc.identifier.scopus2-s2.0-85202548686
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://hdl.handle.net/20.500.12939/4900
dc.identifier.volume156en_US
dc.identifier.wosWOS:001304773300001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorGüleryüz, Cihat
dc.language.isoen
dc.relation.ispartofOptical Materials
dc.relation.isversionof10.1016/j.optmat.2024.116023en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTriazineen_US
dc.subjectCharge transferen_US
dc.subjectSC-XRDen_US
dc.subjectBandgapen_US
dc.subjectDFTen_US
dc.titleExploration of deep UV-NLO responses of non-conjugated crystal systems by harnessing aprotic solvents: DFT vs experimental
dc.typeArticle

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