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Terminal π-π Stacking Determines Three-Dimensional Molecular Packing and Isotropic Charge Transport in an A-π-A Electron Acceptor for Non-Fullerene Organic Solar Cells

Abstract

In recent years, great progresses have been achieved in the field of non-fullereneorganic solar cells. Particularly, the power conversion efficiencies for the photovoltaic devices based on A-π-A fused-ring electron acceptors, e.g. ITIC, can catch up with or even surpass the fullerene-based ones. However, the detailed molecular packing structures and charge transport properties for these acceptors are rarely studied and still unclear, which has become the major obstacle for rational molecular design to further improve the photovoltaic performance. Here, we have unravelled the intermolecular arrangements in the ITIC film via atomistic molecular dynamics simulations. The simulated results point to that three-dimensional molecular packing are formed in the ITIC film through local intermolecular π-π stacking between the terminal acceptor units. In sharp contrast, the ITIC crystal grown by the slow solvent vapor diffusion approach exhibits one-dimensional edge-to-face stacking structure. Consequently, excellent isotropic electron mobilities along three dimensions are found for the film and unprecedentedly, the overall mobility is even higher than that of the crystal. Our work suggests that judicious modulation of the terminal acceptor unit to increase local intermolecular π-π interaction would be an effective way to improve the electron mobilities and photovoltaic performance for the A-π-A electron acceptors.

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Publication details

The article was received on 28 Mar 2017, accepted on 18 Apr 2017 and first published on 19 Apr 2017


Article type: Paper
DOI: 10.1039/C7TC01310H
Citation: J. Mater. Chem. C, 2017, Accepted Manuscript
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    Terminal π-π Stacking Determines Three-Dimensional Molecular Packing and Isotropic Charge Transport in an A-π-A Electron Acceptor for Non-Fullerene Organic Solar Cells

    G. Han, Y. Guo, X. Song, Y. Wang and Y. Yi, J. Mater. Chem. C, 2017, Accepted Manuscript , DOI: 10.1039/C7TC01310H

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