Packing and Disorder in Substituted Fullerenes

Handle URI:
http://hdl.handle.net/10754/617215
Title:
Packing and Disorder in Substituted Fullerenes
Authors:
Tummala, Naga Rajesh; Elroby, Shaaban Ali Kamel; Aziz, Saadullah G.; Risko, Chad; Coropceanu, Veaceslav; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
Fullerenes are ubiquitous as electron-acceptor and electron-transport materials in organic solar cells. Recent synthetic strategies to improve the solubility and electronic characteristics of these molecules have translated into a tremendous increase in the variety of derivatives employed in these applications. Here, we use molecular dynamics (MD) simulations to examine the impact of going from mono-adducts to bis- and tris-adducts on the structural, cohesive, and packing characteristics of [6,6]-phenyl-C60-butyric acid methyl ester (PCBM) and indene-C60. The packing configurations obtained at the MD level then serve as input for density functional theory calculations that examine the solid-state energetic disorder (distribution of site energies) as a function of chemical substitution. The variations in structural and site-energy disorders reflect the fundamental materials differences among the derivatives and impact the performance of these materials in thin-film electronic devices.
KAUST Department:
Solar and Photovoltaic Engineering Research Center (SPERC)
Citation:
Packing and Disorder in Substituted Fullerenes 2016 The Journal of Physical Chemistry C
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry C
Issue Date:
15-Jul-2016
DOI:
10.1021/acs.jpcc.6b05197
Type:
Article
ISSN:
1932-7447; 1932-7455
Sponsors:
We acknowledge financial support of this work at the Georgia Institute of Technology by the Deanship of Scientific Research of King Abdulaziz University under an International Collaboration Grant (Award No. D-001-433), the Department of the Navy - Office of Naval Research under the MURI “Center for Advanced Organic Photovoltaics” (Award No. N00014- 14-1-0580 and N00014-16-1-2520), and King Abdullah University of Science and Technology (V.C.). The work at the King Abdullah University of Science and Technology has been supported by the KAUST competitive research funding and the Office of Naval Research - Global (Award No. N62909-15-1-2003). C.R. thanks the University of Kentucky Vice President for Research for start-up funds.
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b05197
Appears in Collections:
Articles

Full metadata record

DC FieldValue Language
dc.contributor.authorTummala, Naga Rajeshen
dc.contributor.authorElroby, Shaaban Ali Kamelen
dc.contributor.authorAziz, Saadullah G.en
dc.contributor.authorRisko, Chaden
dc.contributor.authorCoropceanu, Veaceslaven
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2016-07-19T09:48:04Z-
dc.date.available2016-07-19T09:48:04Z-
dc.date.issued2016-07-15-
dc.identifier.citationPacking and Disorder in Substituted Fullerenes 2016 The Journal of Physical Chemistry Cen
dc.identifier.issn1932-7447-
dc.identifier.issn1932-7455-
dc.identifier.doi10.1021/acs.jpcc.6b05197-
dc.identifier.urihttp://hdl.handle.net/10754/617215-
dc.description.abstractFullerenes are ubiquitous as electron-acceptor and electron-transport materials in organic solar cells. Recent synthetic strategies to improve the solubility and electronic characteristics of these molecules have translated into a tremendous increase in the variety of derivatives employed in these applications. Here, we use molecular dynamics (MD) simulations to examine the impact of going from mono-adducts to bis- and tris-adducts on the structural, cohesive, and packing characteristics of [6,6]-phenyl-C60-butyric acid methyl ester (PCBM) and indene-C60. The packing configurations obtained at the MD level then serve as input for density functional theory calculations that examine the solid-state energetic disorder (distribution of site energies) as a function of chemical substitution. The variations in structural and site-energy disorders reflect the fundamental materials differences among the derivatives and impact the performance of these materials in thin-film electronic devices.en
dc.description.sponsorshipWe acknowledge financial support of this work at the Georgia Institute of Technology by the Deanship of Scientific Research of King Abdulaziz University under an International Collaboration Grant (Award No. D-001-433), the Department of the Navy - Office of Naval Research under the MURI “Center for Advanced Organic Photovoltaics” (Award No. N00014- 14-1-0580 and N00014-16-1-2520), and King Abdullah University of Science and Technology (V.C.). The work at the King Abdullah University of Science and Technology has been supported by the KAUST competitive research funding and the Office of Naval Research - Global (Award No. N62909-15-1-2003). C.R. thanks the University of Kentucky Vice President for Research for start-up funds.en
dc.language.isoenen
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b05197en
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b05197.en
dc.titlePacking and Disorder in Substituted Fullerenesen
dc.typeArticleen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.identifier.journalThe Journal of Physical Chemistry Cen
dc.eprint.versionPost-printen
dc.contributor.institutionSchool of Chemistry and Biochemistry & Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USAen
dc.contributor.institutionDepartment of Chemistry, King Abdulaziz University, Jeddah 21589, Kingdom of Saudi Arabiaen
dc.contributor.institutionDepartment of Chemistry, Faculty of Science, Beni-Suef University, Beni-Suef 62511, Egypten
dc.contributor.institutionDepartment of Chemistry & Center for Applied Energy Research (CAER), University of Kentucky, Lexington, Kentucky 40506-0055, USAen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorBredas, Jean-Lucen
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