Characterization of the Structural, Mechanical, and Electronic Properties of Fullerene Mixtures: A Molecular Simulations Description

Handle URI:
http://hdl.handle.net/10754/626073
Title:
Characterization of the Structural, Mechanical, and Electronic Properties of Fullerene Mixtures: A Molecular Simulations Description
Authors:
Tummala, Naga Rajesh; Aziz, Saadullah; Coropceanu, Veaceslav; Bredas, Jean-Luc
Abstract:
We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods. Our goal is to describe how mixing affects the molecular packing, mechanical properties, and electronic parameters (site energy disorder, electronic couplings) of interest for solar-cell applications. Specifically, we consider mixtures of: (i) C60 and C70; (ii) C60, C70, and C84, and (iii) PC61BM and PC71BM.
Citation:
Tummala NR, Aziz SG, Coropceanu V, Bredas J-L (2018) Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description. J Mater Chem C. Available: http://dx.doi.org/10.1039/c7tc03820h.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
J. Mater. Chem. C
Issue Date:
6-Oct-2017
DOI:
10.1039/c7tc03820h
Type:
Article
ISSN:
2050-7526; 2050-7534
Sponsors:
We acknowledge the 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.).
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Full metadata record

DC FieldValue Language
dc.contributor.authorTummala, Naga Rajeshen
dc.contributor.authorAziz, Saadullahen
dc.contributor.authorCoropceanu, Veaceslaven
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2017-11-01T08:19:11Z-
dc.date.available2017-11-01T08:19:11Z-
dc.date.issued2017-10-06en
dc.identifier.citationTummala NR, Aziz SG, Coropceanu V, Bredas J-L (2018) Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description. J Mater Chem C. Available: http://dx.doi.org/10.1039/c7tc03820h.en
dc.identifier.issn2050-7526en
dc.identifier.issn2050-7534en
dc.identifier.doi10.1039/c7tc03820hen
dc.identifier.urihttp://hdl.handle.net/10754/626073-
dc.description.abstractWe investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods. Our goal is to describe how mixing affects the molecular packing, mechanical properties, and electronic parameters (site energy disorder, electronic couplings) of interest for solar-cell applications. Specifically, we consider mixtures of: (i) C60 and C70; (ii) C60, C70, and C84, and (iii) PC61BM and PC71BM.en
dc.description.sponsorshipWe acknowledge the 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.).en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleCharacterization of the Structural, Mechanical, and Electronic Properties of Fullerene Mixtures: A Molecular Simulations Descriptionen
dc.typeArticleen
dc.identifier.journalJ. Mater. Chem. Cen
dc.contributor.institutionSchool of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400en
dc.contributor.institutionDepartment of Chemistry King Abdulaziz University, Jeddah 21589, Kingdom of Saudi Arabiaen
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