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化学学报
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化学学报 ›› 1996, Vol. 54 ›› Issue (1): 21-26. 上一篇    下一篇

研究论文

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

曹阳;滕有西;冯建文;张干兵;陈文建;陈良进   

  1. 苏州大学化学系;扬州大学师范学院化学系;美国波士顿大学化学系
  • 发布日期:1996-01-15

Studies on electronic structure and conducting properties of PPS and doped PBT

CAO YANG;TENG YOUXI;FENG JIANWEN;ZHANG GANBING;CHEN WENJIAN;CHEN LIANGJIN   

  • Published:1996-01-15

PDF

363

被引次数

1

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。

关键词: 掺杂, 能带结构, 从头计算法, 电荷分布, 导电性, 聚苯硫醚, 导电机理

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 AsF~5. Our calculation results, herein, have explained quite well the previous experimental results.

Key words: DOPE, BAND STRUCTURES, AB INITIO CALCULATION, CHARGE DISTRIBUTION, ELECTRICAL CONDUCTIVITY, POLYPHENYLENE SULFIDE(PPS), ELECTRICAL CONDUCTION MECHANISM

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