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dc.contributor.authorTummala, Naga Rajesh
dc.contributor.authorSutton, Christopher
dc.contributor.authorAziz, Saadullah G.
dc.contributor.authorToney, Michael F.
dc.contributor.authorRisko, Chad
dc.contributor.authorBredas, Jean-Luc
dc.date.accessioned2015-12-08T12:57:38Z
dc.date.available2015-12-08T12:57:38Z
dc.date.issued2015-12-08
dc.identifier.citationEffect of Solvent Additives on the Solution Aggregation of Phenyl-C61-Butyl Acid Methyl Ester (PCBM) 2015 Chemistry of Materials
dc.identifier.issn0897-4756
dc.identifier.issn1520-5002
dc.identifier.doi10.1021/acs.chemmater.5b03254
dc.identifier.urihttp://hdl.handle.net/10754/583381
dc.description.abstractHigh-boiling-point solvent additives, employed during the solution processing of active-layer formulations, impact the efficiency of bulk hetero-junction (BHJ) organic solar cells by influencing the morphological / topological features of the multicomponent thin film. Here, we aim at a better understanding of how these additives change the aggregation landscape in the casting solution prior to film deposition via a multi-scale computational study of the aggregation phenomena of phenyl-C61-butyric-acid methyl ester (PCBM) in various solutions. The energetic landscape of PCBM-solvent / solvent-additive intermolecular interactions is evaluated at the electronic-structure level through symmetry-adapted perturbation theory to determine the nature and strength of non-covalent forces important to aggregation. Molecular dynamics simulations highlight how the choice of solvent and solvent additives control the formation of molecular aggregates. Our results indicate that high-boiling-point solvent additives change the effective interactions among the PCBM and casting-solvent molecules and alter the equilibrium PCBM aggregate sizes in solution.
dc.language.isoen
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttp://pubs.acs.org/doi/10.1021/acs.chemmater.5b03254
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Chemistry of Materials, 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/10.1021/acs.chemmater.5b03254.
dc.titleEffect of Solvent Additives on the Solution Aggregation of Phenyl-C61-Butyl Acid Methyl Ester (PCBM)
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.journalChemistry of Materials
dc.eprint.versionPost-print
dc.contributor.institutionSchool of Chemistry and Biochemistry Center for Organic Photonics and Electronics Georgia Institute of Technology, Atlanta, Georgia 30332-0400
dc.contributor.institutionDepartment of Chemistry King Abdulaziz University Jeddah 21589, Kingdom of Saudi Arabia
dc.contributor.institutionStanford Synchrotron Radiation Light Source SLAC National Accelerator Laboratory Menlo Park, California 94025
dc.contributor.institutionDepartment of Chemistry & Center for Applied Energy Research (CAER) University of Kentucky Lexington, Kentucky 40506-0055
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personBredas, Jean-Luc
refterms.dateFOA2016-11-24T00:00:00Z
dc.date.published-online2015-12-08
dc.date.published-print2015-12-22


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