Donor–Acceptor Copolymers of Relevance for Organic Photovoltaics: A Theoretical Investigation of the Impact of Chemical Structure Modifications on the Electronic and Optical Properties
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AbstractWe systematically investigate at the density functional theory level how changes to the chemical structure of donor-acceptor copolymers used in a number of organic electronics applications influences the intrinsic geometric, electronic, and optical properties. We consider the combination of two distinct donors, where a central five-membered ring is fused on both sides by either a thiophene or a benzene ring, with 12 different acceptors linked to the donor either directly or through thienyl linkages. The interplay between the electron richness/deficiency of the subunits as well as the evolution of the frontier electronic levels of the isolated donors/acceptors plays a significant role in determining the electronic and optical properties of the copolymers. © 2012 American Chemical Society.
CitationPandey L, Risko C, Norton JE, Brédas J-L (2012) Donor–Acceptor Copolymers of Relevance for Organic Photovoltaics: A Theoretical Investigation of the Impact of Chemical Structure Modifications on the Electronic and Optical Properties. Macromolecules 45: 6405–6414. Available: http://dx.doi.org/10.1021/ma301164e.
SponsorsThis work was supported by the Center for Advanced Molecular Photovoltaics funded through the King Abdullah University of Science and Technology (KAUST) and by the Office of Naval Research. The authors thank Dr. Veaceslav Coropceanu for stimulating discussions.
PublisherAmerican Chemical Society (ACS)