Structure and electronic properties of nitrogen-containing carbon nanotubes

Abstract The structure and electronic properties of nitrogen-containing carbon nanotubes are investigated using self-consistent field crystal orbital method. The models of these tubes are constructed by substitution of some carbon atoms with nitrogen atoms in the armchair carbon nanotube. The calculated band structures show that these nanotubes can be metals or semiconductors depending on the relative position of nitrogen and carbon atoms. The most stable non-metallic tubes are narrow energy gap (EG) semiconductors. Metallic tubes have two overlapped partially filled bands. The influence of Fermi vector positions on metal–insulator phase transition is discussed in the metallic NC tubes.