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Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review

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  • Special Issue Quantum Chemistry for Extended Systems—In honor of Prof. J.M. André for his 70th birthday
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Abstract

We review some of the computational methodologies used in our research group to develop a better understanding of the geometric and electronic structures of organic-organic interfaces present in the active layer of organic solar cells. We focus in particular on the exciton-dissociation and charge-transfer processes at the pentacene-fullerene interface. We also discuss the local morphology at this interface on the basis of molecular dynamics simulations.

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  1. YuanPing Yi

    Present address: Key Laboratory of Organic Solids, Beijing National Laboratory for Molecular Sciences (BNLMS), Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China

Authors and Affiliations

  1. School of Chemistry & Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia, 30332-0400, USA

    Yao-Tsung Fu, YuanPing Yi, Veaceslav Coropceanu, Chad Risko & Jean-Luc Brédas

  2. Department of Chemistry, King Abdulaziz University, Jeddah, 21589, Kingdom of Saudi Arabia

    Saadullah G. Aziz & Jean-Luc Brédas

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  1. Yao-Tsung Fu
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  3. Veaceslav Coropceanu
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Correspondence to Jean-Luc Brédas.

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Fu, YT., Yi, Y., Coropceanu, V. et al. Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review. Sci. China Chem. 57, 1330–1339 (2014). https://doi.org/10.1007/s11426-014-5184-x

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