Electronic properties of sulfur containing conjugated polymers

J. L. Brédas*, R. L. Elsenbaumer, R. R. Chance, R. Silbey

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

145 Scopus citations

Abstract

Valence effective Hamiltonian (VEH) calculations are performed on a number of sulfur containing organic conjugated polymers of interest to the conducting polymers area. Theoretical results for parameters related to conductivity such as ionization potentials, bandwidths, and bandgaps are presented. Systems considered include various derivatives of poly (p-phenylene sulfide), polybenzothiophene, and polythiophene, as well as potentially interesting compounds such as polythieno [3,2-b] thiophene and polyvinylene sulfide. The electronic structure description afforded by the VEH method for sulfur containing polymers is demonstrated to be of the same quality as that presented previously for hydrocarbon polymers. In particular, for ionization potentials, good agreement with available experimental data on poly (p-phenylene sulfide) and polybenzothiophene is obtained, after scaling downward the VEH values by a 1.9 eV polarization correction. The comparison between the theoretical and experimental XPS spectra for polybenzothiophene is excellent with use of the same energy scaling factor previously employed for polyacetylene, poly(p-phenylene), and poly(p-phenylene sulfide). These results, in conjuction with previous results obtained on hydrocarbon polymers, lend confidence in the predictive capabilities of this purely theoretical technique. Calculations show that polyvinylene sulfide, as yet unsynthesized, should display very promising characteristics as a conducting polymer.

Original languageEnglish (US)
Pages (from-to)5656-5662
Number of pages7
JournalThe Journal of Chemical Physics
Volume78
Issue number9
StatePublished - 1983
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Fingerprint Dive into the research topics of 'Electronic properties of sulfur containing conjugated polymers'. Together they form a unique fingerprint.

Cite this