摘要
在紧束缚近似基础上,利用扩展的SuSchrifferHeeger(SSH)模型,在实空间中计算了理想的“zigzag”碳纳米管中分别引入5/7,5/6/7,5/6/6/7拓扑缺陷所构成的(9,0)(8,0),(9,0)(7,0)和(9,0)(6,0)三种系统的能带结构和电荷密度,并对这三种系统的计算结果进行了比较.结果表明,拓扑缺陷五边形和七边形在碳管中沿轴向的不同分布对碳管电学性能的影响明显不同.因此,可以研制出基于这些异质结的不同电子器件基元.
Using the extended Su-Schriffer-Heeger model,in real space,we calculate the electronic structure and charge density of three systems, （9,0）-（8,0）, （9,0）-（7,0） and （9,0）-（6,0）, which are achieved by introducing topological defects （5/7） , （5/ 6/7） ,and （5/6/6/7） in the perfect hexagonal network of the zigzag carbon nanotube configuration. At the same time,the results of these different systems are compared. The results show that the different arrangements of pentagons and heptagons along the axis cause obvious differences on the electrical properties of the carbon nanotube. So,different electronic devices based on these heterojunctions can be created.
基金
国家自然科学基金(批准号:50372018)
湖南省自然科学基金(批准号:02JJY2013)资助项目~~
关键词
碳纳米管
分子结
异质结
拓扑缺陷
电荷密度
carbon nanotube
molecular junction
heterojunction
topological defect
charge density
