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    Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor-acceptor conjugated polymers

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    Type
    Article
    Authors
    Lima, Igo T.
    Risko, Chad
    Aziz, Saadullah Gary
    Da Silva Filho, Demétrio A Da Silva
    Bredas, Jean-Luc cc
    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
    2014
    Permanent link to this record
    http://hdl.handle.net/10754/563247
    
    Metadata
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    Abstract
    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/c4tc01264j
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    J. Mater. Chem. C
    DOI
    10.1039/c4tc01264j
    ae974a485f413a2113503eed53cd6c53
    10.1039/c4tc01264j
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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