Three-Dimensional Packing Structure and Electronic Properties of Biaxially Oriented Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2- b ]thiophene) Films

Handle URI:
http://hdl.handle.net/10754/600018
Title:
Three-Dimensional Packing Structure and Electronic Properties of Biaxially Oriented Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2- b ]thiophene) Films
Authors:
Cho, Eunkyung; Risko, Chad; Kim, Dongwook; Gysel, Roman; Cates Miller, Nichole; Breiby, Dag W.; McGehee, Michael D.; Toney, Michael F.; Kline, R. Joseph; Bredas, Jean-Luc
Abstract:
We 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.
Citation:
Cho 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.
Publisher:
American Chemical Society (ACS)
Journal:
Journal of the American Chemical Society
KAUST Grant Number:
KUS-C1-015-21
Issue Date:
11-Apr-2012
DOI:
10.1021/ja210272z
PubMed ID:
22372611
Type:
Article
ISSN:
0002-7863; 1520-5126
Sponsors:
This 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.
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorCho, Eunkyungen
dc.contributor.authorRisko, Chaden
dc.contributor.authorKim, Dongwooken
dc.contributor.authorGysel, Romanen
dc.contributor.authorCates Miller, Nicholeen
dc.contributor.authorBreiby, Dag W.en
dc.contributor.authorMcGehee, Michael D.en
dc.contributor.authorToney, Michael F.en
dc.contributor.authorKline, R. Josephen
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2016-02-28T06:34:27Zen
dc.date.available2016-02-28T06:34:27Zen
dc.date.issued2012-04-11en
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.en
dc.identifier.issn0002-7863en
dc.identifier.issn1520-5126en
dc.identifier.pmid22372611en
dc.identifier.doi10.1021/ja210272zen
dc.identifier.urihttp://hdl.handle.net/10754/600018en
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.en
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.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleThree-Dimensional Packing Structure and Electronic Properties of Biaxially Oriented Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2- b ]thiophene) Filmsen
dc.typeArticleen
dc.identifier.journalJournal of the American Chemical Societyen
dc.contributor.institutionCenter for Organic Photonics and Electronics, Atlanta, United Statesen
dc.contributor.institutionGeorgia Institute of Technology, Atlanta, United Statesen
dc.contributor.institutionStanford University, Palo Alto, United Statesen
dc.contributor.institutionNorges Teknisk-Naturvitenskapelige Universitet, Trondheim, Norwayen
dc.contributor.institutionStanford Synchrotron Radiation Laboratory, Menlo Park, United Statesen
dc.contributor.institutionNational Institute of Standards and Technology, Gaithersburg, United Statesen
dc.contributor.institutionKyonggi University, Suwon, South Koreaen
kaust.grant.numberKUS-C1-015-21en
kaust.grant.fundedcenterCenter for Advanced Molecular Photovoltaics (CAMP)en

Related articles on PubMed

All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.