Electronic Properties of Nonconjugated Polymers: 1,4-Polybutadiene and 1,4-Polyisoprene
We present geometry optimizations and band-structure calculations on the cis and trans forms of 1,4-polybutadiene and 1,4-polyisoprene. We show that the polymers with skewed conformations possess a width for the highest occupied valence band in the range 0.79-0.93 eV. Holes in that band should therefore present a significant intrachain mobility. The solid-state ionization potentials are found to be too large to allow for oxidation by iodine and formation of ethylene radical cations. If no polymer isomerization occurs, the previously proposed p-type conduction mechanism could thus be based on the mobility of iodonium π-complexes with somewhat delocalized double bonds or on the counter-ion poly iodide chains.
KeywordsIodine Polyethylene Iodide Oligomer Macromolecule
Unable to display preview. Download preview PDF.
- 1.Handbook of Conducting Polymers; T.A. Skotheim, Ed:; M. Dekker: New York, (1986)Google Scholar
- 2.Conjugated Polymeric Materials: Opportunities in Electronics, Optoelectronics, and Molecular Electronics: J.L. Brédas, R.E. Chance, Eds:; Kluwer: Dordrecht, (1990); NATO-ARW Series Vol. E182 Google Scholar
- 3.See, for instance, the Proceedings of the International Conference on the Science and Technology of Synthetic Metals: Synth. Met. 17–19 (1987); 27 (1988); 28–29 (1989); (1991), in pressGoogle Scholar
- 9.D.H. Suh, O.E. Wnek: Polymer Preprints 31, 410 (1990)Google Scholar
- 10.See, for instance, Chemical amp; Engineering News, (1990) (May 7), pp. 53–55Google Scholar
- 12.H. Tadokoro: Structure of Crystalline Polymers; Wiley: New York, (1979)Google Scholar
- 14.See, for instance: J.L. Brdas, in Ref. 1, Vol. 1, pp. 859–913Google Scholar
- 15.See, for instance: R.H. Baughman, J.L. Bredas, R.R. Chance, R.L. Elsenbaumer, L.W. Shacklette: Chem. Rev. 82, 209 (1982)Google Scholar
- 16.A.J. Heeger: in Highly Conducting One-Dimensional Solids; J.T. Devreese, R.P. Evrar, V.E. van Dören, Eds.; Plenum: New York, (1979); pp. 69–145Google Scholar