| 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 |
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| 引用本文： | 曹阳,滕有西,冯建文,张干兵,陈文建,陈良进. 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[J]. 化学学报, 1996, 54(1): 21-26 |
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| 作者姓名： | 曹阳 滕有西 冯建文 张干兵 陈文建 陈良进 |
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| 作者单位： | 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 |
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| 基金项目： | 国家自然科学基金资助项目 |
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| 摘 要： | 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。
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| 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 |
Studies on electronic structure and conducting properties of PPS and doped PBT |
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| 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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| Authors: | CAO YANG TENG YOUXI FENG JIANWEN ZHANG GANBING CHEN WENJIAN CHEN LIANGJIN |
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| 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. |
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| Keywords: | DOPE BAND STRUCTURES AB INITIO CALCULATION CHARGE DISTRIBUTION ELECTRICAL CONDUCTIVITY POLYPHENYLENE SULFIDE(PPS) ELECTRICAL CONDUCTION MECHANISM |
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