聚对苯硫醚掺杂前后的能带结构与导电性的从头计算研究

Studies on Electronic Structure and Conducting Properties of PPS and Doped PBT

本文采用LCAO-CO/SCF ab initio方法计算了聚对苯硫醚掺杂前后的能带结构、电荷分布等.由此探讨了聚对苯硫醚可能的导电机理,定量地研究了其结构与导电性的关系.

In the present paper, ab initio crystal orbital calculations with minimum basis sets are performed to investigate the relation between the electronic band structure and the conduction properties of poly(p - penylene sulfide) PPS and its derivative poly(benzothiophene)PBT yielded by highly doping with strong electron acceptors, such as AsF5. Our calculation results, herein, have explained quite well the previous experimental results.