Density-functional theory calculations of XH3-decorated SiC nanotubes (X={C, Si}): Structures, energetics, and electronic structures

作者：Li, F; Xia, YY^*; Zhao, MW; Liu, XD; Huang, BD; Yang, ZH; Ji, YJ; Song, C

来源：Journal of Applied Physics, 2005, 97(10): 104311.

DOI：10.1063/1.1891281

• CARBON NANOTUBES
• AB-INITIO
• SILICON

We have investigated the structures, energetics, and electronic structures of XH3-radical-decorated silicon carbide nanotubes (SiCNTs), where X= {C, Si}, using density-functional theory. Our results show that all the XH3 radicals can be chemically adsorbed on Si sites or C sites on the tube wall, with the adsorption energies ranging from -2.01 to -2.90 eV for a (5,5) SiCNT. The modification in electronic structures of these decorated SiCNTs highly depends on the adsorption site rather than the XH3 species. The electronic structures of XH3-decorated SiCNTs demonstrate characteristics of n-type semiconductors for XH3 adsorbed on a C atom, whereas p-type semiconductors can be achieved by XH3 adsorption on a Si atom.

• 出版日期2005-5-15
• 单位山东大学; 泰山学院