Issue 14, 2018

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

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

Supplementary files

Article information

Article type
Paper
Submitted
22 8 2017
Accepted
06 10 2017
First published
06 10 2017

J. Mater. Chem. C, 2018,6, 3642-3650

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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