Structural origin of gap states in semicrystalline polymers and the implications for charge transport

Handle URI:
http://hdl.handle.net/10754/599756
Title:
Structural origin of gap states in semicrystalline polymers and the implications for charge transport
Authors:
Rivnay, Jonathan; Noriega, Rodrigo; Northrup, John E.; Kline, R. Joseph; Toney, Michael F.; Salleo, Alberto
Abstract:
We quantify the degree of paracrystalline disorder in the π-π stacking direction of crystallites of a high performing semicrystalline semiconducting polymer with advanced x-ray line-shape analysis. Using density functional theory calculations to provide input to a simple tight-binding model, we obtain the density of states of a system of π-π stacked polymer chains with increasing amounts of paracrystalline disorder. We find that, for an aligned film of PBTTT, the paracrystalline disorder is 7.3%. This type of disorder induces a tail of trap states with a breadth of ∼100 meV as determined through calculation. This finding agrees with previous device modeling and provides physical justification for the mobility edge model. © 2011 American Physical Society.
Citation:
Rivnay J, Noriega R, Northrup JE, Kline RJ, Toney MF, et al. (2011) Structural origin of gap states in semicrystalline polymers and the implications for charge transport. Physical Review B 83. Available: http://dx.doi.org/10.1103/PhysRevB.83.121306.
Publisher:
American Physical Society (APS)
Journal:
Physical Review B
KAUST Grant Number:
KUS-C1-015-21
Issue Date:
16-Mar-2011
DOI:
10.1103/PhysRevB.83.121306
Type:
Article
ISSN:
1098-0121; 1550-235X
Sponsors:
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 US Department of Energy, Office of Basic Energy Sciences. A. S. and J. R. gratefully acknowledge financial support from the National Science Foundation. This publication was partially based on work supported by the Center for Advanced Molecular Photovoltaics (Award No. KUS-C1-015-21), made by King Abdullah University of Science and Technology (KAUST). Work at the Palo Alto Research Center (PARC) was supported by AFOSR Grant No. FA9550-09-1-0436. The authors thank Drs. Iain McCulloch and Martin Heeney (Imperial College, UK) for providing the PBTTT samples.
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Full metadata record

DC FieldValue Language
dc.contributor.authorRivnay, Jonathanen
dc.contributor.authorNoriega, Rodrigoen
dc.contributor.authorNorthrup, John E.en
dc.contributor.authorKline, R. Josephen
dc.contributor.authorToney, Michael F.en
dc.contributor.authorSalleo, Albertoen
dc.date.accessioned2016-02-28T06:09:05Zen
dc.date.available2016-02-28T06:09:05Zen
dc.date.issued2011-03-16en
dc.identifier.citationRivnay J, Noriega R, Northrup JE, Kline RJ, Toney MF, et al. (2011) Structural origin of gap states in semicrystalline polymers and the implications for charge transport. Physical Review B 83. Available: http://dx.doi.org/10.1103/PhysRevB.83.121306.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.83.121306en
dc.identifier.urihttp://hdl.handle.net/10754/599756en
dc.description.abstractWe quantify the degree of paracrystalline disorder in the π-π stacking direction of crystallites of a high performing semicrystalline semiconducting polymer with advanced x-ray line-shape analysis. Using density functional theory calculations to provide input to a simple tight-binding model, we obtain the density of states of a system of π-π stacked polymer chains with increasing amounts of paracrystalline disorder. We find that, for an aligned film of PBTTT, the paracrystalline disorder is 7.3%. This type of disorder induces a tail of trap states with a breadth of ∼100 meV as determined through calculation. This finding agrees with previous device modeling and provides physical justification for the mobility edge model. © 2011 American Physical Society.en
dc.description.sponsorshipPortions of this research were carried out at the Stanford Synchrotron Radiation Lightsource, a national user facility operated by Stanford University on behalf of the US Department of Energy, Office of Basic Energy Sciences. A. S. and J. R. gratefully acknowledge financial support from the National Science Foundation. This publication was partially based on work supported by the Center for Advanced Molecular Photovoltaics (Award No. KUS-C1-015-21), made by King Abdullah University of Science and Technology (KAUST). Work at the Palo Alto Research Center (PARC) was supported by AFOSR Grant No. FA9550-09-1-0436. The authors thank Drs. Iain McCulloch and Martin Heeney (Imperial College, UK) for providing the PBTTT samples.en
dc.publisherAmerican Physical Society (APS)en
dc.titleStructural origin of gap states in semicrystalline polymers and the implications for charge transporten
dc.typeArticleen
dc.identifier.journalPhysical Review Ben
dc.contributor.institutionStanford University, Palo Alto, United Statesen
dc.contributor.institutionPalo Alto Research Center, Palo Alto, United Statesen
dc.contributor.institutionNational Institute of Standards and Technology, Gaithersburg, United Statesen
dc.contributor.institutionStanford Synchrotron Radiation Laboratory, Menlo Park, United Statesen
kaust.grant.numberKUS-C1-015-21en
kaust.grant.fundedcenterCenter for Advanced Molecular Photovoltaics (CAMP)en
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