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)
Key Lab of Ministry of Education for Wide Band Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi'an 710071, China
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.
Received: 18 June 2008
Revised: 07 July 2008
Accepted manuscript online:
PACS:
73.22.-f
(Electronic structure of nanoscale materials and related systems)
Fund: Project
supported by the National Defense Pre-research Foundation of China
(Grant No 9140A08060407DZ0103).
Cite this article:
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) Structural feature and electronic property of an (8, 0) carbon--silicon carbide nanotube heterojunction 2009 Chin. Phys. B 18 734
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