Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach

Handle URI:
http://hdl.handle.net/10754/610565
Title:
Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach
Authors:
Sun, Haitao ( 0000-0001-8050-904X ) ; Ryno, Sean; Zhong, Cheng; Ravva, Mahesh Kumar ( 0000-0001-9619-0176 ) ; Sun, Zhenrong; Körzdörfer, Thomas; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
We 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.
KAUST Department:
Solar and Photovoltaic Engineering Research Center (SPERC); Physical Sciences and Engineering (PSE) Division
Citation:
Ionization 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
Publisher:
American Chemical Society (ACS)
Journal:
Journal of Chemical Theory and Computation
Issue Date:
16-May-2016
DOI:
10.1021/acs.jctc.6b00225
Type:
Article
ISSN:
1549-9618; 1549-9626
Sponsors:
The 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.
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00225
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Solar and Photovoltaic Engineering Research Center (SPERC)

Full metadata record

DC FieldValue Language
dc.contributor.authorSun, Haitaoen
dc.contributor.authorRyno, Seanen
dc.contributor.authorZhong, Chengen
dc.contributor.authorRavva, Mahesh Kumaren
dc.contributor.authorSun, Zhenrongen
dc.contributor.authorKörzdörfer, Thomasen
dc.contributor.authorBredas, Jean-Lucen
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 Computationen
dc.identifier.issn1549-9618-
dc.identifier.issn1549-9626-
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.en
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.en
dc.language.isoenen
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00225en
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.en
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 Approachen
dc.typeArticleen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalJournal of Chemical Theory and Computationen
dc.eprint.versionPost-printen
dc.contributor.institutionState Key Laboratory of Precision Spectroscopy Department of Physics East China Normal University (ECNU) Shanghai 200062, P. R. Chinaen
dc.contributor.institutionInstitut für Chemie Universität Potsdam Potsdam 14476, Germanyen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorSun, Haitaoen
kaust.authorRyno, Seanen
kaust.authorZhong, Chengen
kaust.authorRavva, Mahesh Kumaren
kaust.authorBredas, Jean-Lucen
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