Dynamics, Miscibility, and Morphology in Polymer-Molecule Blends: The Impact of Chemical Functionality

Handle URI:
http://hdl.handle.net/10754/581351
Title:
Dynamics, Miscibility, and Morphology in Polymer-Molecule Blends: The Impact of Chemical Functionality
Authors:
Do, Khanh; Risko, Chad; Anthony, John E; Amassian, Aram ( 0000-0002-5734-1194 ) ; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
In the quest to improve the performance of organic bulk-heterojunction solar cells, many recent efforts have focused on developing molecular and polymer alternatives to commonly used fullerene acceptors. Here, molecular dynamics simulations are used to investigate polymer-molecule blends comprised of the polymer donor poly(3-hexylthiophene) (P3HT) with a series of acceptors based on trialkylsilylethynyl-substituted pentacene. A matrix of nine pentacene derivatives, consisting of systematic chemical variation both in the nature of the alkyl groups and electron-withdrawing moieties appended to the acene, is used to draw connections between the chemical structure of the acene acceptor and the nanoscale properties of the polymer-molecule blend. These connections include polymer and molecular diffusivity, donor-acceptor packing and interfacial (contact) area, and miscibility. The results point to the very significant role that seemingly modest changes in chemical structure play during the formation of polymer-molecule blend morphologies.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Solar and Photovoltaic Engineering Research Center (SPERC)
Citation:
Dynamics, Miscibility, and Morphology in Polymer-Molecule Blends: The Impact of Chemical Functionality 2015:151022104025003 Chemistry of Materials
Publisher:
American Chemical Society (ACS)
Journal:
Chemistry of Materials
Issue Date:
22-Oct-2015
DOI:
10.1021/acs.chemmater.5b02983
Type:
Article
ISSN:
0897-4756; 1520-5002
Additional Links:
http://pubs.acs.org/doi/10.1021/acs.chemmater.5b02983
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.authorDo, Khanhen
dc.contributor.authorRisko, Chaden
dc.contributor.authorAnthony, John Een
dc.contributor.authorAmassian, Aramen
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2015-10-28T13:49:46Zen
dc.date.available2015-10-28T13:49:46Zen
dc.date.issued2015-10-22en
dc.identifier.citationDynamics, Miscibility, and Morphology in Polymer-Molecule Blends: The Impact of Chemical Functionality 2015:151022104025003 Chemistry of Materialsen
dc.identifier.issn0897-4756en
dc.identifier.issn1520-5002en
dc.identifier.doi10.1021/acs.chemmater.5b02983en
dc.identifier.urihttp://hdl.handle.net/10754/581351en
dc.description.abstractIn the quest to improve the performance of organic bulk-heterojunction solar cells, many recent efforts have focused on developing molecular and polymer alternatives to commonly used fullerene acceptors. Here, molecular dynamics simulations are used to investigate polymer-molecule blends comprised of the polymer donor poly(3-hexylthiophene) (P3HT) with a series of acceptors based on trialkylsilylethynyl-substituted pentacene. A matrix of nine pentacene derivatives, consisting of systematic chemical variation both in the nature of the alkyl groups and electron-withdrawing moieties appended to the acene, is used to draw connections between the chemical structure of the acene acceptor and the nanoscale properties of the polymer-molecule blend. These connections include polymer and molecular diffusivity, donor-acceptor packing and interfacial (contact) area, and miscibility. The results point to the very significant role that seemingly modest changes in chemical structure play during the formation of polymer-molecule blend morphologies.en
dc.language.isoenen
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/10.1021/acs.chemmater.5b02983en
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.5b02983.en
dc.titleDynamics, Miscibility, and Morphology in Polymer-Molecule Blends: The Impact of Chemical Functionalityen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.identifier.journalChemistry of Materialsen
dc.eprint.versionPost-printen
dc.contributor.institutionSchool of Chemistry and Biochemistry & Center for Organic Photonics and Electronics (COPE) Georgia Institute of Technology Atlanta, Georgia, 30332-0400, USAen
dc.contributor.institutionDepartment of Chemistry & Center for Applied Energy Research (CAER) University of Kentucky Lexington, Kentucky, 40506, USAen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorDo, Khanhen
kaust.authorAmassian, Aramen
kaust.authorBrédas, Jean Lucen
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