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dc.contributor.authorSun, Haitao
dc.contributor.authorRyno, Sean
dc.contributor.authorZhong, Cheng
dc.contributor.authorRavva, Mahesh Kumar
dc.contributor.authorSun, Zhenrong
dc.contributor.authorKörzdörfer, Thomas
dc.contributor.authorBredas, Jean-Luc
dc.date.accessioned2016-05-23T13:32:49Z
dc.date.available2016-05-23T13:32:49Z
dc.date.issued2016-05-16
dc.identifier.citationIonization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach 2016 Journal of Chemical Theory and Computation
dc.identifier.issn1549-9618
dc.identifier.issn1549-9626
dc.identifier.pmid27183355
dc.identifier.doi10.1021/acs.jctc.6b00225
dc.identifier.urihttp://hdl.handle.net/10754/610565
dc.description.abstractWe propose a new methodology for the first-principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a non-empirical, optimally tuned range-separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values as well as with the results of many-body perturbation theory within the GW approximation at a fraction of the computational costs. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to-crystal-phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.
dc.description.sponsorshipThe authors thank Prof. S. Kümmel for helpful discussions about the combination of the optimal tuning procedure with polarizable continuum solvation models. This work has been supported by King Abdullah University of Science and Technology (KAUST). We acknowledge the KAUST IT Research Computing Team for providing computational and storage resources.
dc.language.isoen
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00225
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00225.
dc.titleIonization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalJournal of Chemical Theory and Computation
dc.eprint.versionPost-print
dc.contributor.institutionState Key Laboratory of Precision Spectroscopy Department of Physics East China Normal University (ECNU) Shanghai 200062, P. R. China
dc.contributor.institutionInstitut für Chemie Universität Potsdam Potsdam 14476, Germany
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personSun, Haitao
kaust.personRyno, Sean
kaust.personZhong, Cheng
kaust.personRavva, Mahesh Kumar
kaust.personBredas, Jean-Luc
refterms.dateFOA2017-05-16T00:00:00Z


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