梯形高聚物PTL导电机理的研究

Studies on Conduction Mechanism of Ladder Polyphenothiazine

本文采用EHMO/CO半经验计算方法,以准一维体系对梯形高聚物聚吩噻嗪(简称PTL)本征态及掺杂态电子能带进行了计算,讨论了PTL的导电机理,提出了当掺杂剂为质子酸时的荷电孤子或极化子导电模型及p-型掺杂时的极化子导电模型。

In order to study the conduction mechanism of ladder polyphenothiazine(PTL), the electronic energy bands of the eigenstate PTL and doped PTL have been calculated. In the calculation the polymers are treated as quasi-one-dimensional systems. Th?method of EHMO/CO is used. The results of the energy bands near the fermi level and the net charge density of each models are given. It is sug-estted that for the eigenstate PTL neutral solitons are probably the dominant charge carriers, for pron-tonic acid dopant charge solitons or polarons are the most likely contributors to the conductivity., for p-type doping polarons are the dominant charge carriers. It can be prejudged that the higher conductivity of PTL can be reached by the means of doubte doping.