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dc.contributor.authorKurban, Mustafa
dc.contributor.authorGunduz, Bayram
dc.date.accessioned2019-11-24T21:00:32Z
dc.date.available2019-11-24T21:00:32Z
dc.date.issued2018
dc.identifier.issn0030-4026
dc.identifier.urihttps://dx.doi.org/10.1016/j.ijleo.2018.04.003
dc.identifier.urihttps://hdl.handle.net/20.500.12513/3422
dc.descriptionWOS: 000438326400046en_US
dc.description.abstractThe changes in the electronic, optical and structural properties of the title compound have been investigated using experimental and theoretical techniques. The semi-emprical relations have been proposed for the calculation of the refractive index (n) from its measured and calculated energy gap (E-g) data. The simulated IR and Raman spectra characteristics and HOMO-LUMO energies, harmonic frequencies, Mulliken atomic charges, radial distribution functions (RDFs) and coordination number of binary interactions were recorded with the aid of density functional theory (DFT) based on optimized structure for different solvent environments. Ultraviolet-visible (UV-vis) spectral analysis has been carried out using experimental techniques and time-dependent (TD) DFT calculations. Furthermore, the effects of the concentrations on the optoelectronic properties were experimentally investigated. The measured and calculated results are discussed to get an insight for the future optoelectronic applications. (C) 2018 Elsevier GmbH. All rights reserved.en_US
dc.description.sponsorshipAhi Evran University Scientific Research Projects Coordination Unit, Turkey [TBY.E2.17.008]en_US
dc.description.sponsorshipThe numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Centre (TRUBA resources). This work was supported by the Ahi Evran University Scientific Research Projects Coordination Unit. Project Number: TBY.E2.17.008, Turkey.en_US
dc.language.isoengen_US
dc.publisherELSEVIER GMBH, URBAN & FISCHER VERLAGen_US
dc.relation.isversionof10.1016/j.ijleo.2018.04.003en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectOrganic moleculesen_US
dc.subjectUV-vis spectroscopyen_US
dc.subjectElectronic structureen_US
dc.subjectRefractive indexen_US
dc.subjectDFTen_US
dc.titleElectronic structure, optical and structural properties of organic 5,5 '-Dibromo-2,2 '-bithiopheneen_US
dc.typearticleen_US
dc.relation.journalOPTIKen_US
dc.contributor.departmentKırşehir Ahi Evran Üniversitesi, Teknik Bilimler Meslek Yüksekokulu, Elektrik ve Otomasyon Bölümüen_US
dc.identifier.volume165en_US
dc.identifier.startpage370en_US
dc.identifier.endpage379en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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