Issue 42, 2014

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

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

Supplementary files

Article information

Article type
Paper
Submitted
13 Jun 2014
Accepted
22 Aug 2014
First published
22 Aug 2014

J. Mater. Chem. C, 2014,2, 8873-8879

Author version available

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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