中国物理B ›› 2010, Vol. 19 ›› Issue (3): 37104-037104.doi: 10.1088/1674-1056/19/3/037104

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Electronic transport properties of an (8,0) carbon/boron nitride nanotube heterojunction

张志勇1, 刘红霞2, 张鹤鸣2, 宋久旭2   

  1. (1)Information Science and Technology Institution, Northwest University, Xi'an 710069, China; (2)Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi'an 710071, China
  • 收稿日期:2009-03-15 修回日期:2009-09-30 出版日期:2010-03-15 发布日期:2010-03-15
  • 基金资助:
    Project supported by the Chinese Defence Advance Research Program of Science and Technology, China (Grant No.~9140A08060407DZ0103).

Electronic transport properties of an (8,0) carbon/boron nitride nanotube heterojunction

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)   

  1. a Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi'an 710071, China; b Information Science and Technology Institution, Northwest University, Xi'an 710069, China
  • Received:2009-03-15 Revised:2009-09-30 Online:2010-03-15 Published:2010-03-15
  • Supported by:
    Project supported by the Chinese Defence Advance Research Program of Science and Technology, China (Grant No.~9140A08060407DZ0103).

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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.

Abstract: 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.

Key words: nanotube heterojunction, nonequilibrium Green's function, transport properties

中图分类号:  (Nanotubes)

  • 73.63.Fg
73.22.-f (Electronic structure of nanoscale materials and related systems) 73.40.Kp (III-V semiconductor-to-semiconductor contacts, p-n junctions, and heterojunctions) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 73.40.Ei (Rectification)