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Issue 14, 2018
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Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description

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Abstract

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.

Graphical abstract: Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description

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Article information


Submitted
22 Aug 2017
Accepted
06 Oct 2017
First published
06 Oct 2017

J. Mater. Chem. C, 2018,6, 3642-3650
Article type
Paper

Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description

N. R. Tummala, S. G. Aziz, V. Coropceanu and J. Bredas, J. Mater. Chem. C, 2018, 6, 3642
DOI: 10.1039/C7TC03820H

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