Synthesis, characterization, OFET, and DFT study of the novel ball-type metallophthalocyanines bridged with four diaminopyrimidine-dithiol

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dc.authorscopusid57211071166
dc.authorscopusid57201273064
dc.authorscopusid57205462995
dc.authorscopusid6506595283
dc.authorscopusid7005901994
dc.authorscopusid7004248183
dc.contributor.authorMolla F.
dc.contributor.authorYazlcl A.
dc.contributor.authorSelçuki N.A.
dc.contributor.authorAltlndal A.
dc.contributor.authorSalih B.
dc.contributor.authorBekaro?lu Ö.
dc.date.accessioned2023-01-12T20:23:29Z
dc.date.available2023-01-12T20:23:29Z
dc.date.issued2020
dc.departmentN/A/Departmenten_US
dc.description.abstractCo2Pc2 (2) and Zn2Pc2 (3) were obtained in DMF and LuPc2 (4) was obtained in hexanol by the cyclotetramerization of novel diphthalonitrile (1). Synthesized compounds were characterized by FT-IR, 1H-NMR, elemental analyses, MALDI-TOF MS and UV-vis spectroscopy techniques. Optimized geometries and electronic structures for compounds 2, 3 and 4 were investigated by Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT). In compound 2, a new bond was observed between Co centers forming two Co(III) with the interaction of d orbitals. Computational and experimental UV-vis spectra in DMF were found in agreement for the investigated compounds. Vertical and adiabatic ionization potentials for the studied systems were also calculated. The gate dielectric performances of thin films obtained from these compounds were investigated by fabricating ITO/2-4/Au devices. The observed reverse bias J-V characteristics revealed that the leakage current in ITO/2-4/Au devices is because of the Poole-Frenkel effect. The effect of the gate dielectric on the OFET performance parameters was also investigated by fabricating bottom-gate top-contact OFET using pentacene as the active layer. Maximum field effect mobility was observed with the 2-based OFET device. Calculated HOMO-LUMO gap, hole reorganization energy and ionization energy have also supported the experimental results which indicate that 2 is the most suitable system for OFET devices. © 2020 World Scientific Publishing Company.en_US
dc.description.sponsorship2016-01-01-KAP04; Türkiye Bilimler Akademisi; Yildiz Teknik Üniversitesi; Firat University Scientific Research Projects Management Unit, FÜBAP: FF.17.10en_US
dc.description.sponsorshipThis work was supported by the Fırat University Scientific Research Project Coordination Unit, (FÜBAP), (Project No: FF.17.10), by Turkish Academy of Sciences, (TUBA) and by Yildiz Technical University, Scientific Research Project Foundation (Grant No: 2016-01-01-KAP04). Computer time provided on FenCluster by Faculty of Science, Ege University and on TUBITAK-ULAKBIM TRUBA resources are gratefully acknowledged.en_US
dc.identifier.doi10.1142/S1088424619501190
dc.identifier.endpage674en_US
dc.identifier.issn10884246
dc.identifier.issn1088-4246en_US
dc.identifier.issue5-7en_US
dc.identifier.scopus2-s2.0-85072577786en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage662en_US
dc.identifier.urihttps://doi.org/10.1142/S1088424619501190
dc.identifier.urihttps://hdl.handle.net/11454/79716
dc.identifier.volume24en_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWorld Scientificen_US
dc.relation.ispartofJournal of Porphyrins and Phthalocyaninesen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectball-type phthalocyaninesen_US
dc.subjectdensity functional theoryen_US
dc.subjecthomodinuclearen_US
dc.subjectleakage currenten_US
dc.subjectOFETen_US
dc.titleSynthesis, characterization, OFET, and DFT study of the novel ball-type metallophthalocyanines bridged with four diaminopyrimidine-dithiolen_US
dc.typeArticleen_US

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