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Issue 7, 2011
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A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells

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Abstract

The recent and rapid enhancement in power conversion efficiencies of organic-based, bulk-heterojunction solar cells has been a consequence of both improved materials design and better understanding of the underlying physical processes involved in photocurrent generation. In this Perspective, we first present an overview of the application of quantum-chemical techniques to study the intrinsic material properties and molecular- and nano-scale processes involved in device operation. In the second part, these quantum-chemical tools are applied to an oligomer-based study on a collection of donor–acceptor copolymers that have been used in the highest-efficiency solar cell devices reported to date. The quantum-chemical results are found to be in good agreement with the empirical data related to the electronic and optical properties. In particular, they provide insight into the natures of the electronic excitations responsible for the near-infrared/visible absorption profiles, as well as into the energetics of the low-lying singlet and triplet states. These results lead to a better understanding of the inherent differences among the materials, and highlight the usefulness of quantum chemistry as an instrument for material design. Importantly, the results also point to the need to continue the development of integrated, multiscale modeling approaches to provide a thorough understanding of the materials properties.

Graphical abstract: A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells

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Publication details

The article was received on 22 Dec 2010, accepted on 11 Feb 2011 and first published on 15 Mar 2011


Article type: Perspective
DOI: 10.1039/C0SC00642D
Citation: Chem. Sci., 2011,2, 1200-1218
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    A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells

    C. Risko, M. D. McGehee and J. Brédas, Chem. Sci., 2011, 2, 1200
    DOI: 10.1039/C0SC00642D

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