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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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Publication details

The article was received on 22 Aug 2017, accepted on 06 Oct 2017 and first published on 06 Oct 2017


Article type: Paper
DOI: 10.1039/C7TC03820H
Citation: J. Mater. Chem. C, 2018, Advance Article
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    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, Advance Article , DOI: 10.1039/C7TC03820H

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