STUDIES ON THE ENERGY-BAND STRUCTURE AND CONDUCTING MECHANISM OF REDUCED-STATE POLYHALOGENOANILINE

In this paper, the energy band structure and the conducting machanism of polyhalogenoaniline have been studied by using EHMO-CO method. The result showed that the carrier of polyhalogenoaniline is monopolaron a nd the polaron lattice is formed on the chains of the polyhalogenoanil ine. We find that substitution affects the conductivity of the polymer is due to that the band width of the highest occupied energy band(HOB W) is changed, but the doping raises greatly the conductivity of the p olymer because the band gap between the HOBW and the LUBW is markedly lessened, The role of d-orbital in the energy band of polymer is discu ssed.