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

22 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 languageEnglish (US)
Pages (from-to)17242-17250
Number of pages9
JournalJournal of Physical Chemistry C
Volume120
Issue number31
DOIs
StatePublished - Aug 11 2016
Externally publishedYes

ASJC Scopus subject areas

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

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