Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model

Handle URI:
http://hdl.handle.net/10754/614900
Title:
Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model
Authors:
Zheng, Zilong; Bredas, Jean-Luc ( 0000-0001-7278-4471 ) ; Coropceanu, Veaceslav
Abstract:
Density functional theory (DFT) approaches based on range-separated hybrid functionals are currently methods of choice for the description of the charge-transfer (CT) states in organic donor/acceptor solar cells. However, these calculations are usually performed on small-size donor/acceptor complexes and as result do not account for electronic polarization effects. Here, using a pentacene/C60 complex as a model system, we discuss the ability of long-range corrected (LCR) hybrid functionals in combination with the polarizable continuum model (PCM) to determine the impact of the solid-state environment on the CT states. The CT energies are found to be insensitive to the interactions with the dielectric medium when a conventional time-dependent DFT/PCM (TDDFT/PCM) approach is used. However, a decrease in the energy of the CT state in the framework of LRC functionals can be obtained by using a smaller range-separated parameter when going from an isolated donor/acceptor complex to the solid-state case.
KAUST Department:
Solar and Photovoltaic Engineering Research Center (SPERC); Physical Sciences and Engineering (PSE) Division
Citation:
Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model 2016 The Journal of Physical Chemistry Letters
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry Letters
Issue Date:
24-Jun-2016
DOI:
10.1021/acs.jpclett.6b00911
Type:
Article
ISSN:
1948-7185
Sponsors:
The authors are most indebted to Dr. Leeor Kronik for very stimulating discussions. We gratefully acknowledge financial support of this work at the Georgia Institute of Technology by the Department of the Navy, Office of Naval Research (Award No. N00014-14-1-0580), and by King Abdullah University of Science and Technology (V.C.). The work at King Abdullah University of Science and Technology has been supported by KAUST competitive research funding and the Office of Naval Research – Global (Award No. N62909-15-1-2003).
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.6b00911
Appears in Collections:
Articles

Full metadata record

DC FieldValue Language
dc.contributor.authorZheng, Zilongen
dc.contributor.authorBredas, Jean-Lucen
dc.contributor.authorCoropceanu, Veaceslaven
dc.date.accessioned2016-06-28T11:23:45Z-
dc.date.available2016-06-28T11:23:45Z-
dc.date.issued2016-06-24-
dc.identifier.citationDescription of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model 2016 The Journal of Physical Chemistry Lettersen
dc.identifier.issn1948-7185-
dc.identifier.doi10.1021/acs.jpclett.6b00911-
dc.identifier.urihttp://hdl.handle.net/10754/614900-
dc.description.abstractDensity functional theory (DFT) approaches based on range-separated hybrid functionals are currently methods of choice for the description of the charge-transfer (CT) states in organic donor/acceptor solar cells. However, these calculations are usually performed on small-size donor/acceptor complexes and as result do not account for electronic polarization effects. Here, using a pentacene/C60 complex as a model system, we discuss the ability of long-range corrected (LCR) hybrid functionals in combination with the polarizable continuum model (PCM) to determine the impact of the solid-state environment on the CT states. The CT energies are found to be insensitive to the interactions with the dielectric medium when a conventional time-dependent DFT/PCM (TDDFT/PCM) approach is used. However, a decrease in the energy of the CT state in the framework of LRC functionals can be obtained by using a smaller range-separated parameter when going from an isolated donor/acceptor complex to the solid-state case.en
dc.description.sponsorshipThe authors are most indebted to Dr. Leeor Kronik for very stimulating discussions. We gratefully acknowledge financial support of this work at the Georgia Institute of Technology by the Department of the Navy, Office of Naval Research (Award No. N00014-14-1-0580), and by King Abdullah University of Science and Technology (V.C.). The work at King Abdullah University of Science and Technology has been supported by KAUST competitive research funding and the Office of Naval Research – Global (Award No. N62909-15-1-2003).en
dc.language.isoenen
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.jpclett.6b00911en
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry Letters, 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.jpclett.6b00911.en
dc.titleDescription of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Modelen
dc.typeArticleen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalThe Journal of Physical Chemistry Lettersen
dc.eprint.versionPost-printen
dc.contributor.institutionSchool of Chemistry and Biochemistry and Center for Organic Photonics and Electronics Georgia Institute of Technology, Atlanta, Georgia 30332-0400en
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorBredas, Jean-Lucen
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