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 journalArticlepeer-review

28 Scopus citations


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 languageEnglish
Pages (from-to)17242-17250
Number of pages9
JournalJournal of Physical Chemistry C
Issue number31
StatePublished - Aug 11 2016

Bibliographical note

Funding Information:
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.

Publisher Copyright:
© 2016 American Chemical Society.

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy (all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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