Ab Initio Study of Si Doped Carbon Nanotubes: Electronic and Structural Properties

摘要

We report the electronic and structural properties of silicon doped carbon nanotubes using first principles calculations based on the density-functional theory. In the doped metallic nanotube a resonant state appears about 0.7 eV above the Fermi level and for the semiconductor tube the Si introduces an empty level at approximately 0.6 eV above the top of the valence band.