Electronic structure of highly conducting conjugated polymers: evolution upon doping of polyacetylene, polythiophene, and polyemeraldine

S. Stafström*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

The electronic properties of three types of conducting polymers: trans-polyacetylene (proto-typical of systems with a degenerate ground state), polythiophene (as an example of compounds with a nondegenerate ground state), and polyemeraldine (which can be doped via protonation) are reviewed. The structural and electronic band structure properties of these systems are studied at various defect concentrations corresponding to undoped, lightly doped, and highly doped polymers. Geometry optimizations of oligomeric equivalents to the undoped and doped polymers are performed using the semi-empirical MNDO and AM1 methods. The electronic band structures are calculated using the VEH method. The interpretation of the optical absorption data is discussed in terms of interband transitions; for doped trans-polyacetylene including soliton defects and for doped polythiophene including bipolaron defects. For highly doped trans-polyacetylene and polythiophene as well as for protonated polyemeraldine, the electronic structure of a polaron lattice conformation is discussed and shown to be in agreement with existing optical and magnetic data on these polymers.

Original languageEnglish (US)
Pages (from-to)393-427
Number of pages35
JournalJournal of Molecular Structure: THEOCHEM
Volume188
Issue number3-4
DOIs
StatePublished - Jan 1 1989

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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