Theoretical design of small bandgap polypyrrole derivatives

J. M. Toussaint*, B. Thémans, J. M. André, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

51 Scopus citations


In the framework of our efforts to design new polymeric materials that would be intrinsically (that is, without doping) good electrical conductors, we have investigated new polypyrrole derivatives. These are formed by pyrrole rings separated by one and three conjugated carbons. The geometries of the chains are optimized with the MNDO (Modified Neglect of Diatomic Overlap) method and are then used as input for the VEH (Valence Effective Hamiltonian) band structure calculations. Our result indicate that these systems possess bandgaps as small as 1.0 eV, i.e. about three times lower than in the parent polypyrrole system. Interest in these compounds is further increased by the existence of synthetic routes to produce them.

Original languageEnglish (US)
Pages (from-to)205-210
Number of pages6
JournalSynthetic Metals
Issue number1-2
StatePublished - Jan 30 1989
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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