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

Naga Rajesh Tummala; Saadullah Aziz; Veaceslav Coropceanu; Jean-Luc Bredas

doi:10.1039/c7tc03820h

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

Naga Rajesh Tummala, Saadullah Aziz, Veaceslav Coropceanu, Jean-Luc Bredas

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

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.

Original language	English (US)
Pages (from-to)	3642-3650
Number of pages	9
Journal	J. Mater. Chem. C
Volume	6
Issue number	14
DOIs	https://doi.org/10.1039/c7tc03820h
State	Published - Oct 6 2017
Externally published	Yes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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

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.",

author = "Tummala, {Naga Rajesh} and Saadullah Aziz and Veaceslav Coropceanu and Jean-Luc Bredas",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.). This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

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doi = "10.1039/c7tc03820h",

language = "English (US)",

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AU - Tummala, Naga Rajesh

AU - Aziz, Saadullah

AU - Coropceanu, Veaceslav

AU - Bredas, Jean-Luc

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.). This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2017/10/6

Y1 - 2017/10/6

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/626073

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UR - http://www.scopus.com/inward/record.url?scp=85045004428&partnerID=8YFLogxK

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DO - 10.1039/c7tc03820h

M3 - Article

SN - 2050-7526

VL - 6

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EP - 3650

JO - J. Mater. Chem. C

JF - J. Mater. Chem. C

IS - 14

ER -

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

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