Characterization of the Structural, Mechanical, and Electronic Properties of Fullerene Mixtures: A Molecular Simulations Description

We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods. Our goal is to describe how mixing affects the molecular packing, mechanical properties, and electronic parameters (site energy disorder, electronic couplings) of interest for solar-cell applications. Specifically, we consider mixtures of: (i) C60 and C70; (ii) C60, C70, and C84, and (iii) PC61BM and PC71BM.

Tummala NR, Aziz SG, Coropceanu V, Bredas J-L (2018) Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description. J Mater Chem C. Available:

We acknowledge the 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.).

Royal Society of Chemistry (RSC)

Journal of Materials Chemistry C


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