AuthorsTummala, Naga Rajesh
Elroby, Shaaban Ali Kamel
Aziz, Saadullah G.
KAUST DepartmentKAUST Solar Center (KSC)
Laboratory for Computational and Theoretical Chemistry of Advanced Materials
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
KAUST Grant NumberN62909-15-1-2003
Online Publication Date2016-08
Print Publication Date2016-08-11
Permanent link to this recordhttp://hdl.handle.net/10754/617215
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AbstractFullerenes 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.
CitationPacking and Disorder in Substituted Fullerenes 2016 The Journal of Physical Chemistry C
SponsorsWe 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 No. 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.
PublisherAmerican Chemical Society (ACS)