𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Conductivity in polyacetylene. VI. Semiconductor—Metal transition of alkali-doped polymer

✍ Scribed by Sven Larsson; Lucia Rodriguez-Monge


Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
260 KB
Volume
63
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis


A local model is set up for the conductivity in alkali-doped polyacetylene Ž . PA based on results of ab initio and semiempirical calculations. At low doping levels, Ž . solitons and polarons appear naturally in the nondegenerate ground state. Alkali atoms donate their valence electrons to neutral solitons, which have the highest electron affinity in the PA structure. Due to the high polarizability of the PA chains, there is a charge buildup on a few carbon atoms close to the alkali ion. At the same time, a new soliton, screened from the alkali ion, is formed some distance away from the latter. This solition may migrate through the PA polymer partly by hopping for one chain segment to Ž . another E G 0.15 eV and partly by soliton motion. In the calculation of the spectra, we a Ž used geometry-optimized structures and configuration interaction i.e., taking into account . electron᎐lattice interaction and explicit Coulomb correlation and obtained good agreement with experimental spectra. As the concentration of alkali is increased, absorption occurs at energies below 1 eV. At higher doping levels, corresponding to a few mol%, the electrons delocalize over many alkali spacings and the trapping capability of the polymer decreases the conductivity becomes bandlike.


📜 SIMILAR VOLUMES