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

Acta Chimica Sinica ›› 1996, Vol. 54 ›› Issue (1): 21-26. Previous Articles Next Articles

Original Articles

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

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

Abstract

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

CLC Number:

O641

Cite this article

CAO YANG;TENG YOUXI;FENG JIANWEN;ZHANG GANBING;CHEN WENJIAN;CHEN LIANGJIN. Studies on electronic structure and conducting properties of PPS and doped PBT[J]. Acta Chimica Sinica, 1996, 54(1): 21-26.

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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

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