In this paper we present results of density functional theory calculations on the configurations, band structures, and optical properties of halides MCl (M=K,Ag) intercalated single-wall SiC nanotubes. The results show that the M-Cl distances perpendicular to the tube axis are slightly smaller than the ones parallel to the tube axis, which could be due to the axial strain of MCl. The electronic and optical properties of the resulting MCl@SiCNT composite are modified with respect to both the bulk halide and the empty nanotube. It is shown that AgCl affects the structures and properties of SiC nanotubes more significantly than KCl, and that the interaction between the nanotube and the encapsulated halide is stronger for narrower SiC nanotube. The AgCl encapsulation into SiCNTs results in band gap narrowing of AgCl@SiCNTs.
Bibliographical noteFunding Information:
This investigation was based on work supported by the National Natural Science Foundation of China under Project No. 20773131, the National Basic Research Program of China (No. 2007CB815307) and the Funds of Chinese Academy of Sciences (KJCX2-YW-H01), and Fujian Key Laboratory of Nanomaterials (No. 2006L2005).