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

Naga Rajesh Tummala, Saadullah Aziz, Veaceslav Coropceanu, Jean-Luc Bredas

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)3642-3650
Number of pages9
JournalJ. Mater. Chem. C
Volume6
Issue number14
DOIs
StatePublished - Oct 6 2017
Externally publishedYes

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