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 Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

195 Scopus citations

Abstract

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
JournalMacromolecules
Volume45
Issue number16
DOIs
StatePublished - Aug 28 2012
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This 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.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

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

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