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dc.contributor.authorCho, Eunkyung
dc.contributor.authorRisko, Chad
dc.contributor.authorKim, Dongwook
dc.contributor.authorGysel, Roman
dc.contributor.authorCates Miller, Nichole
dc.contributor.authorBreiby, Dag W.
dc.contributor.authorMcGehee, Michael D.
dc.contributor.authorToney, Michael F.
dc.contributor.authorKline, R. Joseph
dc.contributor.authorBredas, Jean-Luc
dc.date.accessioned2016-02-28T06:34:27Z
dc.date.available2016-02-28T06:34:27Z
dc.date.issued2012-03-28
dc.identifier.citationCho E, Risko C, Kim D, Gysel R, Cates Miller N, et al. (2012) Three-Dimensional Packing Structure and Electronic Properties of Biaxially Oriented Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2- b ]thiophene) Films . Journal of the American Chemical Society 134: 6177–6190. Available: http://dx.doi.org/10.1021/ja210272z.
dc.identifier.issn0002-7863
dc.identifier.issn1520-5126
dc.identifier.pmid22372611
dc.identifier.doi10.1021/ja210272z
dc.identifier.urihttp://hdl.handle.net/10754/600018
dc.description.abstractWe use a systematic approach that combines experimental X-ray diffraction (XRD) and computational modeling based on molecular mechanics and two-dimensional XRD simulations to develop a detailed model of the molecular-scale packing structure of poly(2,5-bis (3-tetradecylthiophene-2-yl) thieno[3,2-b]thiophene) (PBTTT-C 14) films. Both uniaxially and biaxially aligned films are used in this comparison and lead to an improved understanding of the molecular-scale orientation and crystal structure. We then examine how individual polymer components (i.e., conjugated backbone and alkyl side chains) contribute to the complete diffraction pattern, and how modest changes to a particular component orientation (e.g., backbone or side-chain tilt) influence the diffraction pattern. The effects on the polymer crystal structure of varying the alkyl side-chain length from C 12 to C 14 and C 16 are also studied. The accurate determination of the three-dimensional polymer structure allows us to examine the PBTTT electronic band structure and intermolecular electronic couplings (transfer integrals) as a function of alkyl side-chain length. This combination of theoretical and experimental techniques proves to be an important tool to help establish the relationship between the structural and electronic properties of polymer thin films. © 2012 American Chemical Society.
dc.description.sponsorshipThis work has been supported primarily by the Center for Advanced Molecular Photovoltaics (Award No. KUS-C1-015-21 made by King Abdullah University of Science and Technology, KAUST) as well as by the National Science Foundation under the STC program (Award DMR-0120967) and under the CRIF Program (Award CHE-0946869). Portions of this research were carried out at the Stanford Synchrotron Radiation Lightsource, a national user facility operated by Stanford University on behalf of the U.S. Department of Energy, Office of Basic Energy Sciences. The authors are grateful to Drs. Veaceslav Coropceanu and Lingyun Zhu for fruitful discussions. We also thank Drs. Martin Heeney and Iain McCulloch at Imperial College London for providing PBTTT samples.
dc.publisherAmerican Chemical Society (ACS)
dc.titleThree-Dimensional Packing Structure and Electronic Properties of Biaxially Oriented Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2- b ]thiophene) Films
dc.typeArticle
dc.identifier.journalJournal of the American Chemical Society
dc.contributor.institutionCenter for Organic Photonics and Electronics, Atlanta, United States
dc.contributor.institutionGeorgia Institute of Technology, Atlanta, United States
dc.contributor.institutionStanford University, Palo Alto, United States
dc.contributor.institutionNorges Teknisk-Naturvitenskapelige Universitet, Trondheim, Norway
dc.contributor.institutionStanford Synchrotron Radiation Laboratory, Menlo Park, United States
dc.contributor.institutionNational Institute of Standards and Technology, Gaithersburg, United States
dc.contributor.institutionKyonggi University, Suwon, South Korea
kaust.grant.numberKUS-C1-015-21
kaust.grant.fundedcenterCenter for Advanced Molecular Photovoltaics (CAMP)
dc.date.published-online2012-03-28
dc.date.published-print2012-04-11


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