Packing and Disorder in Substituted Fullerenes

Naga Rajesh Tummala, Shaaban Ali Kamel Elroby, Saadullah G. Aziz, Chad Risko, Veaceslav Coropceanu, Jean-Luc Bredas

Research output: Contribution to journalArticlepeer-review

21 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 mono-adducts 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
JournalThe Journal of Physical Chemistry C
Volume120
Issue number31
DOIs
StatePublished - Aug 2016

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