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
刘红霞, 张鹤鸣, 胡辉勇, 宋久旭
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)
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.
中图分类号: (Electronic structure of nanoscale materials and related systems)