中国物理B ›› 2009, Vol. 18 ›› Issue (2): 734-737.doi: 10.1088/1674-1056/18/2/053

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Structural feature and electronic property of an (8, 0) carbon--silicon carbide nanotube heterojunction

刘红霞, 张鹤鸣, 胡辉勇, 宋久旭   

  1. Key Lab 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:2008-06-18 修回日期:2008-07-07 出版日期:2009-02-20 发布日期:2009-02-20
  • 基金资助:
    Project supported by the National Defense Pre-research Foundation of China (Grant No 9140A08060407DZ0103).

Structural feature and electronic property of an (8, 0) carbon--silicon carbide nanotube heterojunction

Liu Hong-Xia(刘红霞)†, Zhang He-Ming(张鹤鸣), Hu Hui-Yong(胡辉勇), and Song Jiu-Xu(宋久旭)   

  1. Key Lab of Ministry of Education for Wide Band Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi'an 710071, China
  • Received:2008-06-18 Revised:2008-07-07 Online:2009-02-20 Published:2009-02-20
  • Supported by:
    Project supported by the National Defense Pre-research Foundation of China (Grant No 9140A08060407DZ0103).

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摘要： A supercell of a nanotube heterojunction formed by an (8, 0) carbon nanotube (CNT) and an (8, 0) silicon carbide nanotube (SiCNT) is established, in which 96 C atoms and 32 Si atoms are included. The geometry optimization and the electronic property of the heterojunction are implemented through the first-principles calculation based on the density functional theory (DFT). The results indicate that the structural rearrangement takes place mainly on the interface and the energy gap of the heterojunction is 0.31eV, which is narrower than those of the isolated CNT and the isolated SiCNT. By using the average bond energy method, the valence band offset and the conduction band offset are obtained as 0.71 and --0.03eV, respectively.

Abstract: A supercell of a nanotube heterojunction formed by an (8, 0) carbon nanotube (CNT) and an (8, 0) silicon carbide nanotube (SiCNT) is established, in which 96 C atoms and 32 Si atoms are included. The geometry optimization and the electronic property of the heterojunction are implemented through the first-principles calculation based on the density functional theory (DFT). The results indicate that the structural rearrangement takes place mainly on the interface and the energy gap of the heterojunction is 0.31eV, which is narrower than those of the isolated CNT and the isolated SiCNT. By using the average bond energy method, the valence band offset and the conduction band offset are obtained as 0.71 and --0.03eV, respectively.

Key words: carbon nanotube/silicon carbide nanotube heterojunction, electronic properties, average-bond-energy method, band offsets

中图分类号:  (Electronic structure of nanoscale materials and related systems)

  • 73.22.-f
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 73.20.At (Surface states, band structure, electron density of states) 73.40.Kp (III-V semiconductor-to-semiconductor contacts, p-n junctions, and heterojunctions) 61.46.Fg (Nanotubes)