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

作者：Pandey Laxman; Risko Chad; Norton Joseph E; Bredas Jean Luc^*

来源：Macromolecules, 2012, 45(16): 6405-6414.

DOI：10.1021/ma301164e

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.

• 出版日期2012-8-28