Ab-initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applications

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dc.contributor.authorKarakas, A.
dc.contributor.authorKarakaya, M.
dc.contributor.authorCeylan, Y.
dc.contributor.authorEl Kouari, Y.
dc.contributor.authorTaboukhat, S.
dc.contributor.authorBoughaleb, Y.
dc.contributor.authorSofiani, Z.
dc.date.accessioned2020-03-26T19:23:00Z
dc.date.available2020-03-26T19:23:00Z
dc.date.issued2016
dc.departmentSelçuk Üniversitesien_US
dc.description13th International Conference on Frontiers of Polymers and Advanced Materials (ICFPAM) - Emerging and Transferring New Technologies -- MAR 29-APR 02, 2015 -- Marrakech, MOROCCOen_US
dc.description.abstractIn this talk, after a short introduction on the methodologies used for computing dipole polarizability (alpha), second and third-order hyperpolarizability and susceptibility; the results of theoretical studies performed on density functional theory (DFT) and ab-initio quantum mechanical calculations of nonlinear optical (NLO) properties for a few selected organic compounds and polymers will be explained. The electric dipole moments (mu) and dispersion-free first hyperpolarizabilities (beta) for a family of azo-azulenes and a styrylquinolinium dye have been determined by DFT at B3LYP level. To reveal the frequency dependent NLO behavior, the dynamic a, second hyperpolarizabilities (gamma), second (chi((2))) and third-order (chi((3))) susceptibilites have been evaluated using time-dependent HartreeFock (TDHF) procedure. To provide an insight into the third-order NLO phenomena of a series of pyrrolo-tetrathiafulvalene-based molecules and pushpull azobenzene polymers, two-photon absorption (TPA) characterizations have been also investigated by means of TDHF. All computed results of the examined compounds are compared with their previous experimental findings and the measured data for similar structures in the literature. The one-photon absorption (OPA) characterizations of the title molecules have been theoretically obtained by configuration interaction (CI) method. The highest occupied molecular orbitals (HOMO), the lowest unoccupied molecular orbitals (LUMO) and the HOMO-LUMO band gaps have been revealed by DFT at B3LYP level for azo-azulenes, styrylquinolinium dye, push-pull azobenzene polymers and by parametrization method 6 (PM6) for pyrrolo-tetrathiafulvalene-based molecules. (C) 2016 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.optmat.2016.01.036en_US
dc.identifier.endpage17en_US
dc.identifier.issn0925-3467en_US
dc.identifier.issn1873-1252en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage8en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.optmat.2016.01.036
dc.identifier.urihttps://hdl.handle.net/20.500.12395/33220
dc.identifier.volume56en_US
dc.identifier.wosWOS:000375517200003en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherELSEVIER SCIENCE BVen_US
dc.relation.ispartofOPTICAL MATERIALSen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectNonlinear optical propertiesen_US
dc.subjectDensity functional theoryen_US
dc.subjectTime-dependent Hartree-Focken_US
dc.subjectTwo-photon absorptionen_US
dc.titleAb-initio and DFT methodologies for computing hyperpolarizabilities and susceptibilities of highly conjugated organic compounds for nonlinear optical applicationsen_US
dc.typeArticleen_US

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