How substitution tunes the electronic and transport properties of oligothiophenes, oligoselenophenes and oligotellurophenes

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dc.authoridAviyente, Viktorya/0000-0001-9430-4096|Salman, Seyhan/0000-0002-6124-3706|Salman, Seyhan/0000-0002-6124-3706|Erbay, Tugce Gulsen/0000-0002-9603-324X
dc.authorwosidAviyente, Viktorya/Q-2759-2015
dc.authorwosidSalman, Seyhan/F-3154-2015
dc.authorwosidSalman, Seyhan/I-1175-2012
dc.contributor.authorErbay, Tugce Gulsen
dc.contributor.authorAviyente, Viktorya
dc.contributor.authorSalman, Seyhan
dc.date.accessioned2024-07-18T20:56:06Z
dc.date.available2024-07-18T20:56:06Z
dc.date.issued2015
dc.departmentİstanbul Bilgi Üniversitesien_US
dc.description.abstractThe geometrical, electronic and charge-transport properties of a series of unsubstituted and dicyanovinyl (DCV)-substituted oligothiophenes (nT), oligoselenophenes (nS) and oligotellurophenes (nTe) where n = 3-5 are investigated by means of Density Functional Theory (DFT) and Time-Dependent DFT calculations. The intramolecular reorganization energy is found to decrease upon dicyanovinyl substitution, with a larger decrease for holes than electrons. The ground state HOMO and LUMO energies along with the Time-Dependent DFT calculations show smaller HOMO-LUMO gaps for the DCV-substituted oligomers. Calculations of the intermolecular charge transfer integrals in the crystals have been performed to understand the role of substitution on the charge-transport rate. DCV-substitution changes the packing motifs in the crystal and results in larger transfer integrals for holes along the pi-stacldng direction, calculated as -63 and -88 meV for DCV4T and DCV4S respectively. These results suggest that DCV-substituted oligomers studied here are more promising charge transporting materials than their unsubstituted analogues. (C) 2015 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey, TUBITAK [113Z210]en_US
dc.description.sponsorshipThe authors would like to thank to The Scientific and Technological Research Council of Turkey, TUBITAK for supporting this work financially (Project no. 113Z210).en_US
dc.identifier.doi10.1016/j.synthmet.2015.09.020
dc.identifier.endpage244en_US
dc.identifier.issn0379-6779
dc.identifier.scopus2-s2.0-84958939605en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage236en_US
dc.identifier.urihttps://doi.org/10.1016/j.synthmet.2015.09.020
dc.identifier.urihttps://hdl.handle.net/11411/8865
dc.identifier.volume210en_US
dc.identifier.wosWOS:000367770300015en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofSynthetic Metalsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectOrganic Photovoltaicsen_US
dc.subjectOrganic Semiconductorsen_US
dc.subjectDonor Materialsen_US
dc.subjectDft Calculationsen_US
dc.subjectCharge Transporten_US
dc.subjectDensity-Functional Thermochemistryen_US
dc.subjectGeneralized Gradient Approximationen_US
dc.subjectCharge-Transporten_US
dc.subjectCorrelation-Energyen_US
dc.subjectExcited-Statesen_US
dc.subjectHoleen_US
dc.subjectPolarizationen_US
dc.subjectPolymorphismen_US
dc.subjectParametersen_US
dc.subjectCellsen_US
dc.titleHow substitution tunes the electronic and transport properties of oligothiophenes, oligoselenophenes and oligotellurophenesen_US
dc.typeArticleen_US

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