中国物理B ›› 2010, Vol. 19 ›› Issue (3): 37104-037104.doi: 10.1088/1674-1056/19/3/037104
张志勇1, 刘红霞2, 张鹤鸣2, 宋久旭2
Liu Hong-Xia(刘红霞)a)†, Zhang He-Ming(张鹤鸣) a), Song Jiu-Xu(宋久旭)a), and Zhang Zhi-Yong(张志勇) b)
摘要: The structure of a heterojunction made up of an (8, 0) carbon nanotube and an (8, 0) boron nitride nanotube is achieved through geometry optimization implemented in the CASTEP package. Based on the optimized geometry, the model of the heterojunction is established. Its transport properties are investigated by combining the nonequilibrium Green's function with density functional theory. Results show that both the lowest unoccupied molecular orbital and the highest occupied molecular orbital mainly locate on the carbon nanotube section. In the current--voltage characteristic of the heterojunction, a rectification feature is revealed.
中图分类号: (Nanotubes)