Donor–Acceptor Copolymers of Relevance for Organic Photovoltaics: A Theoretical Investigation of the Impact of Chemical Structure Modifications on the Electronic and Optical Properties

Laxman Pandey, Chad Risko, Joseph E. Norton, Jean-Luc Brédas

Research output: Contribution to journalArticlepeer-review

172 Scopus citations


We 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.
Original languageEnglish (US)
Pages (from-to)6405-6414
Number of pages10
Issue number16
StatePublished - Jul 30 2012
Externally publishedYes

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