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

Igo T. Lima, Chad Risko, Saadullah Gary Aziz, Demétrio A Da Silva Da Silva Filho, Jean-Luc Bredas

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)8873-8879
Number of pages7
JournalJ. Mater. Chem. C
Volume2
Issue number42
DOIs
StatePublished - 2014

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

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