Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor-acceptor conjugated polymers
AuthorsLima, Igo T.
Aziz, Saadullah Gary
Da Silva Filho, Demétrio A Da Silva
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
KAUST Solar Center (KSC)
Materials Science and Engineering Program
Permanent link to this recordhttp://hdl.handle.net/10754/563247
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AbstractDonor-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.
PublisherRoyal Society of Chemistry (RSC)
JournalJ. Mater. Chem. C