First-principles study of structural and electronic properties of lithium doped SiC nanotubes

Here, SiCNT (8, 8) bundled in tetragonal-P crystalline structure doped with lithium atom has been studied by density functional theory. We present the results of calculations on the energetic, geometric and electronic property of Li-intercalated (8, 8) silicon carbide nanotube (SiCNT) bundles after intercalation one and two lithium atoms per unit cell. Calculations demonstrate that the doping of Li atom change some physical properties of pure form of the bundled NT such as geometric form, intercalation energy, charge density, and electrical properties. The most prominent effect of Li intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from lithium to the SiCNTs. All the Li-intercalated (8, 8) SiCNT bundles are predicted to be metallic.