| 几种杂环与芳环半导体高聚物的电子结构 |
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| 引用本文： | 李奇,黄元河.几种杂环与芳环半导体高聚物的电子结构[J].北京师范大学学报(自然科学版),1992,28(1):83-86. |
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| 作者姓名： | 李奇 黄元河 |
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| 作者单位： | 北京师范大学化学系，北京师范大学化学系，北京师范大学化学系 100875 北京市新外大街，100875 北京市新外大街，100875 北京市新外大街 |
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| 摘 要： | 用自洽场晶体轨道方法,在能量梯度优化单胞所得几何构型的基础上,研究了3种含硫(或氮)杂环与芳环共聚的高聚物半导体材料的电子结构.由于这些高聚物中杂环与芳环的非共面性,使得它们的能带结构中带宽较窄,带隔较大,在未掺杂时为绝缘体物质.但它们的电离势大小与聚乙炔相应值接近,故是较好的P型半导体材料.
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| 关 键 词： | 杂环 芳环 半导体 高聚物 能带结构 |
ELECTRONIC STRUCTURES OF SOME SEMICONDUCTING POLYMERS FROM AROMATIC AND HETEROCYCLIC NUCLEI |
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| Li Qi Huang Yuanhe Liu Ruozhuang.ELECTRONIC STRUCTURES OF SOME SEMICONDUCTING POLYMERS FROM AROMATIC AND HETEROCYCLIC NUCLEI[J].Journal of Beijing Normal University(Natural Science),1992,28(1):83-86. |
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| Authors: | Li Qi Huang Yuanhe Liu Ruozhuang |
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| Institution: | Li Qi Huang Yuanhe Liu Ruozhuang Department of Chemistry,Beijing Normal University,100875,Beijing,PRC |
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| Abstract: | The electronic structure in the optimized geometries of some polymers from aromatic and heterocycles contained nuclei of sulphur (or nitrogen) are studied using the one-dimensional tight-binding SCF-CO (self consistent field-crystal orbital) method. It is found that these polymers have smaller values of band width and bigger values of band gap, because of non-coplanarity between the aromatic and hetero-rings in all of them, and all of these polymers are insulators before doping. Their electric conductivity is increased with the electron acceptors, based on the ioniza-tion potentials which are close to the relevant values of polyacetylene. |
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| Keywords: | self consistent field-crystal orbital polymer band structure band gap |
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