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dc.contributor.authorSutton, Christopher
dc.contributor.authorTummala, Naga Rajesh
dc.contributor.authorKemper, Travis
dc.contributor.authorAziz, Saadullah G.
dc.contributor.authorSears, John
dc.contributor.authorCoropceanu, Veaceslav
dc.contributor.authorBredas, Jean-Luc
dc.date.accessioned2017-07-12T07:20:56Z
dc.date.available2017-07-12T07:20:56Z
dc.date.issued2017-06-13
dc.identifier.citationSutton C, Tummala NR, Kemper T, Aziz SG, Sears J, et al. (2017) Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems. The Journal of Chemical Physics 146: 224705. Available: http://dx.doi.org/10.1063/1.4984783.
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.doi10.1063/1.4984783
dc.identifier.urihttp://hdl.handle.net/10754/625192
dc.description.abstractElectronic polarization and charge delocalization are important aspects that affect the charge-transport levels in organic materials. Here, using a quantum mechanical/ embedded-charge (QM/EC) approach based on a combination of the long-range corrected omega B97X-D exchange-correlation functional (QM) and charge model 5 (CM5) point-charge model (EC), we evaluate the vertical detachment energies and polarization energies of various sizes of crystalline and amorphous anionic oligoacene clusters. Our results indicate that QM/EC calculations yield vertical detachment energies and polarization energies that compare well with the experimental values obtained from ultraviolet photoemission spectroscopy measurements. In order to understand the effect of charge delocalization on the transport levels, we considered crystalline naphthalene systems with QM regions including one or five-molecules. The results for these systems show that the delocalization and polarization effects are additive; therefore, allowing for electron delocalization by increasing the size of the QM region leads to the additional stabilization of the transport levels. Published by AIP Publishing.
dc.description.sponsorshipWe gratefully acknowledge the financial support for this work at the Georgia Institute of Technology by the Deanship of Scientific Research of King Abdulaziz University under an International Collaboration Grant (Award No. D-001-433), the National Science Foundation through its MRSEC program (Award No. DMR-0819885), and by King Abdullah University of Science and Technology (V.C.). We also acknowledge the support of the Office of Naval Research (GlobalAward No. N62909-15-1-2003) and KAUST competitive research funding for the work at the King Abdullah University of Science and Technology. We thank Dr. Sean M. Ryno for many useful discussions.
dc.publisherAIP Publishing
dc.relation.urlhttp://aip.scitation.org/doi/10.1063/1.4984783
dc.rightsThis article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in The Journal of Chemical Physics and may be found at http://doi.org/10.1063/1.4984783.
dc.titleUnderstanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materials
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalThe Journal of Chemical Physics
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionSchool of Chemistry and Biochemistry, Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA, 30332-0400, , United States
dc.contributor.institutionDepartment of Chemistry, King Abdulaziz University, Jeddah, 21589, , Saudi Arabia
kaust.personBredas, Jean-Luc
refterms.dateFOA2018-06-13T00:00:00Z
dc.date.published-online2017-06-13
dc.date.published-print2017-06-14


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