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.
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.
出处
《北京师范大学学报（自然科学版）》
CAS
CSCD
1992年第1期83-86,共4页
Journal of Beijing Normal University(Natural Science)
基金
国家自然科学基金
国家教委优秀年轻教师基金
关键词
杂环
芳环
半导体
高聚物
能带结构
self consistent field-crystal orbital
polymer
band structure
band gap
