Entanglements in P3HT and their influence on thin-film mechanical properties: Insights from molecular dynamics simulations

Handle URI:
http://hdl.handle.net/10754/550051
Title:
Entanglements in P3HT and their influence on thin-film mechanical properties: Insights from molecular dynamics simulations
Authors:
Tummala, Naga Rajesh; Risko, Chad; Bruner, Christopher; Dauskardt, Reinhold H.; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
Due to their inherent mechanical flexibility and stretchability, organic-based electronic devices have garnered a great deal of academic and industrial interest. Here, molecular-dynamics simulations are used to examine the molecular-scale details that govern the relationships among molecular weight, chain entanglement, persistence length, and the elastic characteristics of the widely studied π-conjugated polymer poly-(3-hexyl thiophene), P3HT. Oligomers containing at least 50 monomer units are required in the simulations to observe elastic behavior in P3HT, while much longer chains are required to ensure description of appropriate levels of entanglement: only when the molecular weight is greater than 50 kDa, that is, oligomers with approximately 400 monomer units, is truly entangled behavior observed. Interestingly, results from primitive path analysis of amorphous P3HT matches well with the observed onsets of inter-chain excitonic coherence with increased molecular weight. The simulations also indicate that the P3HT modulus saturates at 1.6 GPa for chain lengths of 50–100 monomers, a result that compares well with experimental results. This work highlights the care that needs to be taken to accurately model P3HT morphologies in relation to experimental measurements. © 2015 The Authors. Journal of Polymer Science Part B: Polymer Physics Published by Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015
KAUST Department:
Solar and Photovoltaic Engineering Research Center
Citation:
Tummala, N. R., Risko, C., Bruner, C., Dauskardt, R. H. and Brédas, J.-L. (2015), Entanglements in P3HT and their influence on thin-film mechanical properties: Insights from molecular dynamics simulations. J. Polym. Sci. B Polym. Phys.. doi: 10.1002/polb.23722
Publisher:
Wiley-Blackwell
Journal:
Journal of Polymer Science Part B: Polymer Physics
Issue Date:
Apr-2015
DOI:
10.1002/polb.23722
Type:
Article
ISSN:
08876266
Additional Links:
http://doi.wiley.com/10.1002/polb.23722
Appears in Collections:
Articles; Solar and Photovoltaic Engineering Research Center (SPERC)

Full metadata record

DC FieldValue Language
dc.contributor.authorTummala, Naga Rajeshen
dc.contributor.authorRisko, Chaden
dc.contributor.authorBruner, Christopheren
dc.contributor.authorDauskardt, Reinhold H.en
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2015-04-14T07:55:13Zen
dc.date.available2015-04-14T07:55:13Zen
dc.date.issued2015-04en
dc.identifier.citationTummala, N. R., Risko, C., Bruner, C., Dauskardt, R. H. and Brédas, J.-L. (2015), Entanglements in P3HT and their influence on thin-film mechanical properties: Insights from molecular dynamics simulations. J. Polym. Sci. B Polym. Phys.. doi: 10.1002/polb.23722en
dc.identifier.issn08876266en
dc.identifier.doi10.1002/polb.23722en
dc.identifier.urihttp://hdl.handle.net/10754/550051en
dc.description.abstractDue to their inherent mechanical flexibility and stretchability, organic-based electronic devices have garnered a great deal of academic and industrial interest. Here, molecular-dynamics simulations are used to examine the molecular-scale details that govern the relationships among molecular weight, chain entanglement, persistence length, and the elastic characteristics of the widely studied π-conjugated polymer poly-(3-hexyl thiophene), P3HT. Oligomers containing at least 50 monomer units are required in the simulations to observe elastic behavior in P3HT, while much longer chains are required to ensure description of appropriate levels of entanglement: only when the molecular weight is greater than 50 kDa, that is, oligomers with approximately 400 monomer units, is truly entangled behavior observed. Interestingly, results from primitive path analysis of amorphous P3HT matches well with the observed onsets of inter-chain excitonic coherence with increased molecular weight. The simulations also indicate that the P3HT modulus saturates at 1.6 GPa for chain lengths of 50–100 monomers, a result that compares well with experimental results. This work highlights the care that needs to be taken to accurately model P3HT morphologies in relation to experimental measurements. © 2015 The Authors. Journal of Polymer Science Part B: Polymer Physics Published by Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015en
dc.publisherWiley-Blackwellen
dc.relation.urlhttp://doi.wiley.com/10.1002/polb.23722en
dc.rightsThis is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.en
dc.titleEntanglements in P3HT and their influence on thin-film mechanical properties: Insights from molecular dynamics simulationsen
dc.typeArticleen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Centeren
dc.identifier.journalJournal of Polymer Science Part B: Polymer Physicsen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionSchool of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology; Atlanta Georgia 30332-0400en
dc.contributor.institutionSchool of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology; Atlanta Georgia 30332-0400en
dc.contributor.institutionDepartment of Materials Science and Engineering; Stanford University; Palo Alto California 94305-4034en
dc.contributor.institutionDepartment of Materials Science and Engineering; Stanford University; Palo Alto California 94305-4034en
dc.contributor.institutionSchool of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology; Atlanta Georgia 30332-0400en
dc.contributor.institutionDepartment of Chemistry and Center for Applied Energy Research, University of Kentucky, Lexington, Kentuckyen
kaust.authorBredas, Jean-Lucen
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