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dc.contributor.authorLi, Hongen_US
dc.contributor.authorLennartz, Christianen_US
dc.contributor.authorBrédas, Jean-Lucen_US
dc.date.accessioned2013-01-04T14:22:49Z
dc.date.available2013-01-04T14:22:49Z
dc.date.issued2007-04
dc.identifier.citationLi, Hong and Bredas, Jean-Luc and Lennartz, Christian, "First-principles theoretical investigation of the electronic couplings in single crystals of phenanthroline-based organic semiconductors," Journal of Chemical Physics, 126, 16, 16704-7 (April 28 2007)en_US
dc.identifier.issn1089-7690
dc.identifier.urihttp://hdl.handle.net/1853/45690
dc.description© 2007 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.2727480en_US
dc.descriptionDOI: 10.1063/1.2727480en_US
dc.description.abstractThe electronic couplings between adjacent molecules in the phenanthroline-based bathocuproine (BCP) and bathophenanthroline (Bphen) crystals have been studied using density functional theory on model dimers. Within the frame of the "two-state model" of charge-transfer theory, a generalized definition of the "effective transfer integral" is proposed. This definition addresses the issue arising when the lowest unoccupied molecular orbital (LUMO) [highest occupied molecular orbital (HOMO)] and LUMO+1 (HOMO-1) of the single molecules both have significant contributions to the dimer LUMO (HOMO) level. Charge-transfer integrals based on the new definition are compared with those from previous models; significant differences are found. The authors' results indicate that, within a simple Marcus theory approach, the charge-transport parameters of the BCP and Bphen crystals are expected to be similar.en_US
dc.language.isoen_USen_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectOrganic semiconductorsen_US
dc.subjectDensity functional theoryen_US
dc.subjectOrbital calculationsen_US
dc.subjectCrystal structureen_US
dc.subjectElectron mobilityen_US
dc.titleFirst-principles theoretical investigation of the electronic couplings in single crystals of phenanthroline-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.publisher.originalAmerican Institute of Physicsen_US
dc.identifier.doi10.1063/1.2727480


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