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Simulation of Surface-Directed Phase Separation in a Solution- Processed Polymer/PCBM Blend
Holst Centre/TNO, Eindhoven, The Netherlands.
Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Physics. (Materialfysik)ORCID iD: 0000-0002-1609-8909
2013 (English)In: Macromolecules, ISSN 0024-9297, E-ISSN 1520-5835, Vol. 46, no 21, 8693-8701 p.Article in journal (Refereed) Published
Abstract [en]

The formation of the surface-induced stratified lamellar composition profile experimentally evidenced in spincoated layers of the photovoltaic donor–acceptor blend consisting of poly[(9,9-dioctylfluorenyl-2,7-diyl)-co-5,5-(4′,7′-di-2-thienyl-2′,1′,3′-benzothiadiazole]/phenyl-C61-butyric acid methyl ester (APFO-3/PCBM), as processed from chloroform, is simulated using square gradient theory extended with terms describing the interaction of the blend components with the air and substrate interfaces. The surface energy contributions have been formulated based on an enthalpic nearest-neighbor model which allows integration of common surface tension theory and experimentally accessible surface energies of the fluid phase constituents with a mean field description of a multicomponent blend confined by substrate and air interfaces. Using estimates for the quench depth and transport properties of the blend components as a function of polymer concentration, the time-resolved numerical simulations yield results that compare favorably with experimental observations, both in terms of the number of lamellae as a function of the blend layer thickness and their compositional order. The effect of blend ratio is reproduced as well, the lamellar pattern becoming more pronounced if the amount of PCBM increases relative to APFO-3.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2013. Vol. 46, no 21, 8693-8701 p.
Keyword [en]
polymer, phase separation, modeling, simulation, molecular interaction
National Category
Condensed Matter Physics Physical Chemistry
Research subject
Materials Science; Physics
URN: urn:nbn:se:kau:diva-30473DOI: 10.1021/ma400269jISI: 000327044300034OAI: diva2:875165
Swedish Research Council

DOI: 10.1021/ma400269j

Available from: 2013-11-30 Created: 2013-11-30 Last updated: 2015-11-30Bibliographically approved

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