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, multi scale modeling approaches to provide a thorough understanding of the materials properties. © The Royal Society of Chemistry 2011.
|Original language||English (US)|
|Number of pages||19|
|State||Published - Mar 15 2011|
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-C1-015-21
Acknowledgements: This publication was based on work supported by the Center for Advanced Molecular Photovoltaics, Award No KUS-C1-015-21, made by King Abdullah University of Science and Technology (KAUST). The authors would like to thank Dr Veaceslav Coropceanu and Dr John Sears for valuable discussion and insight.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.