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Issue 42, 2014
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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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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.

Graphical abstract: Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor–acceptor conjugated polymers

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Publication details

The article was received on 13 Jun 2014, accepted on 22 Aug 2014 and first published on 22 Aug 2014


Article type: Paper
DOI: 10.1039/C4TC01264J
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J. Mater. Chem. C, 2014,2, 8873-8879

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

    I. T. Lima, C. Risko, S. G. Aziz, D. A. da Silva Filho and J. Brédas, J. Mater. Chem. C, 2014, 2, 8873
    DOI: 10.1039/C4TC01264J

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