Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor-acceptor conjugated polymers
Type
ArticleAuthors
Lima, Igo T.Risko, Chad
Aziz, Saadullah Gary
Da Silva Filho, Demétrio A Da Silva
Bredas, Jean-Luc

KAUST Department
KAUST Solar Center (KSC)Laboratory for Computational and Theoretical Chemistry of Advanced Materials
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2014Permanent link to this record
http://hdl.handle.net/10754/563247
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Show full item recordAbstract
Donor-acceptor π-conjugated copolymers are of interest for a wide range of electronic applications, including field-effect transistors and solar cells. Here, we present a density functional theory (DFT) study of the impact of varying the conjugation pathway on the geometric, electronic, and optical properties of donor-acceptor systems. We consider both linear ("in series"), traditional conjugation among the donor-acceptor moieties versus structures where the acceptor units are appended orthogonally to the linear, donor-only conjugated backbone. Long-range-corrected hybrid functionals are used in the investigation with the values of the tuned long-range separation parameters providing an estimate of the extent of conjugation as a function of the oligomer architecture. Considerable differences in the electronic and optical properties are determined as a function of the nature of the conjugation pathway, features that should be taken into account in the design of donor-acceptor copolymers.Citation
Lima, I. T., Risko, C., Aziz, S. G., da Silva Filho, D. A., & Brédas, J.-L. (2014). Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor–acceptor conjugated polymers. J. Mater. Chem. C, 2(42), 8873–8879. doi:10.1039/c4tc01264jPublisher
Royal Society of Chemistry (RSC)Journal
J. Mater. Chem. Cae974a485f413a2113503eed53cd6c53
10.1039/c4tc01264j