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dc.contributor.authorGeng, Huaen_US
dc.contributor.authorNiu, Yinglien_US
dc.contributor.authorPeng, Qianen_US
dc.contributor.authorShuai, Zhigangen_US
dc.contributor.authorCoropceanu, Veaceslaven_US
dc.contributor.authorBrédas, Jean-Lucen_US
dc.date.accessioned2013-05-29T18:28:37Z
dc.date.available2013-05-29T18:28:37Z
dc.date.issued2011-09
dc.identifier.citationGeng, Hua and Niu, Yingli and Peng, Qian and Shuai, Zhigang and Coropceanu, Veaceslav and Brédas, Jean-Luc, "Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors," Journal of Chemical Physics, 135, 10, (September 14 2011)en_US
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1853/47107
dc.description© 2011 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.3632105en_US
dc.descriptionDOI: 10.1063/1.3632105en_US
dc.description.abstractChemical substitutions are powerful molecular design tools to enhance the performance of organic semiconductors, for instance, to improve solubility, intermolecular stacking, or film quality. However, at the microscopic level, substitutions in general tend to increase the molecular reorganization energy and thus decrease the intrinsic charge-carrier mobility. Through density functional theory calculations, we elucidate strategies that could be followed to reduce the reorganization energy upon chemical substitution. Specific examples are given here for hole-transport materials including indolo-carbazoles and several triarylamine derivatives. Through decomposition of the total reorganization energy into the internal coordinate space, we are able to identify the molecular segment that provides the most important contributions to the reorganization energy. It is found that when substitution reduces (enhances) the amplitude of the relevant frontier molecular orbital in that segment, the total reorganization energy decreases (increases). In particular, chlorination at appropriate positions can significantly reduce the reorganization energy. Several other substituents are shown to play a similar role, to a greater or lesser extent.en_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectDecompositionen_US
dc.subjectDensity functional theoryen_US
dc.subjectHole mobilityen_US
dc.subjectOrganic semiconductorsen_US
dc.subjectSemiconductor thin filmsen_US
dc.subjectSolubilityen_US
dc.titleTheoretical study of substitution effects on molecular reorganization energy in organic semiconductorsen_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.contributor.corporatenameBeijing National Laboratory for Molecular Sciences. CAS Key Laboratory of Organic Solidsen_US
dc.contributor.corporatenameChinese Academy of Sciences. Institute of Chemistryen_US
dc.contributor.corporatenameChinese Academy of Sciences. Graduate Universityen_US
dc.contributor.corporatenameTsinghua University (Beijing, China). Dept. of Chemistryen_US
dc.contributor.corporatenameGeorgia Institute of Technology. School of Chemistry and Biochemistryen_US
dc.publisher.originalAmerican Institute of Physicsen_US
dc.identifier.doi10.1063/1.3632105


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