Stability and Electronic Properties of ON-Doped Zigzag BC2N Nanotubes

Abstract

The geometry, stability and electronic properties of O_N-doped zigzag (6,0), (7,0) and (8,0) BC₂N nanotubes are investigated by first-principles calculations based on the density functional theory (DFT). The structures for O_N-doped zigzag BC₂N nanotubes remain practically the same with negligible deformations. The results show that the O_N-doped (6,0) BC₂N nanotubes has the lowest formation energies, especially for the B-rich environment. With the tube diameter increasing, the relative stabilities of O_N-doped zigzag BC₂N nanotubes are significantly weakened. For the O_N-doped (6,0), (7,0) and (8,0) BC₂N nanotubes, the Fermi levels are located inside the conduction band defining metallic characters. Moreover, O_N-doped (6,0) and (8,0) BC₂N nanotubes are direct gap semiconductors, while O_N-doped (7,0) BC₂N nanotubes is an indirect gap semiconductor.