还原态卤代聚苯胺能带结构及掺杂导电机理的研究

Studies on the Energy Band Structure and Conducting Mechanism of Reduced-state Polyhalogenoaniline

用ＥＨＭＯ－ＣＯ方法研究了卤代聚苯胺的能带结构及其掺杂导电机理。结果表明：在掺杂态卤代聚苯胺中形成单极化子晶格；取代主要通过改变带宽影响电导率，由掺杂而大幅度地提高了电导率是因为大大缩小了带隙，并进一步证实了外层ｄ轨道的成键作用。

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 and the polaron lattice is formed on the chains of the polyhalogenoaniline, We find that substitution affects the conductivity of the polymer is due to that the band width of the highest occupied energy band(HOBW) is changed, but the doping raises greatly the conductivity of the polymer 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 discussed.