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dc.contributor.advisoren_US
dc.contributor.authorRisko, Chaden_US
dc.contributor.authorKushto, G. P.en_US
dc.contributor.authorKafafi, Z. H.en_US
dc.contributor.authorBrédas, Jean-Lucen_US
dc.date.accessioned2013-04-10T20:30:28Z
dc.date.available2013-04-10T20:30:28Z
dc.date.issued2004-11
dc.identifier.citationRisko, Chad and Kushto, G. P. and Kafafi, Z. H. and Brédas, Jean-Luc, "Electronic properties of silole-based organic semiconductors," Journal of Chemical Physics, 121, 18 (November 2004)en_US
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1853/46708
dc.description© 2004 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.1804155en_US
dc.descriptionDOI: 10.1063/1.1804155en_US
dc.descriptionErratum: The third author’s name was misspelled in the original article. The correct spelling is Z. H. Kafafi.en_US
dc.description.abstractWe report on a detailed quantum-chemical study of the geometric structure and electronic properties of 2,5-bis(6′-(2′,2″-bipyridyl))-1,1-dimethyl-3,4-diphenylsilole (PyPySPyPy) and 2,5-di- (3-biphenyl)-1,1-dimethyl-3,4-diphenylsilole (PPSPP). These molecular systems are attractive candidates for application as electron-transport materials in organic light-emitting devices. Density Functional Theory (DFT), time-dependent DFT, and correlated semiempirical (ZINDO/CIS) calculations are carried out in order to evaluate parameters determining electron-transport and optical characteristics. Experimental data show that PyPySPyPy possesses an electron-transport mobility that is significantly greater than PPSPP, while PPSPP has a significantly larger photoluminescence quantum yield; however, the theoretical results indicate that the two systems undergo similar geometric transformations upon reduction and have comparable molecular orbital structures and energies. This suggests that intermolecular interactions (solid-state packing, electronic coupling) play significant roles in the contrasting performance of these two molecular systems.en_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectQuantum chemistryen_US
dc.subjectOrganic compoundsen_US
dc.subjectElectron mobilityen_US
dc.subjectDensity functional theoryen_US
dc.subjectPhotoluminescenceen_US
dc.subjectMolecular configurationsen_US
dc.subjectSemiconductor thin filmsen_US
dc.titleElectronic properties of silole-based organic semiconductorsen_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.contributor.corporatenameGeorgia Institute of Technology. School of Chemistry and Biochemistryen_US
dc.contributor.corporatenameNaval Research Laboratory (U.S.). Optical Sciences Divisionen_US
dc.publisher.originalAmerican Institute of Physicsen_US
dc.identifier.doi10.1063/1.1804155
dc.identifier.doi10.1063/1.1854624 (erratum)
dc.identifier.doiDOI (erratum): 10.1063/1.1854624en_US


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