Density-functional theory calculations of XH3-decorated SiC nanotubes (X={C, Si}):: Structures, energetics, and electronic structures -: art. no. 104311

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. (c) 2005 American Institute of Physics.