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

196 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.

Original languageEnglish (US)
Pages (from-to)6405-6414
Number of pages10
Issue number16
StatePublished - Aug 28 2012
Externally publishedYes

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

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