Packing and Disorder in Substituted Fullerenes

Naga Rajesh Tummala; Shaaban A. Elroby; Saadullah G. Aziz; Chad Risko; Veaceslav Coropceanu; Jean Luc Brédas

doi:10.1021/acs.jpcc.6b05197

Packing and Disorder in Substituted Fullerenes

Naga Rajesh Tummala, Shaaban A. Elroby, Saadullah G. Aziz, Chad Risko, Veaceslav Coropceanu, Jean Luc Brédas

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

28 Scopus citations

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 monoadducts 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.

Original language	English
Pages (from-to)	17242-17250
Number of pages	9
Journal	Journal of Physical Chemistry C
Volume	120
Issue number	31
DOIs	https://doi.org/10.1021/acs.jpcc.6b05197
State	Published - Aug 11 2016

Bibliographical note

Publisher Copyright:
© 2016 American Chemical Society.

Funding

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 nos. 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.

Funders	Funder number
Department of the Navy - Office of Naval Research	N00014-16-1-2520, N00014-14-1-0580
Office of Naval Research	N62909-15-1-2003
University of Kentucky
King Abdullah University of Science and Technology
King Abdulaziz University	D-001-433

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/acs.jpcc.6b05197

Cite this

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AU - Elroby, Shaaban A.

AU - Aziz, Saadullah G.

AU - Risko, Chad

AU - Coropceanu, Veaceslav

AU - Brédas, Jean Luc

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Packing and Disorder in Substituted Fullerenes

Abstract

Bibliographical note

Funding

ASJC Scopus subject areas

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