Effect of diameter and chirality on the structure and electronic properties of BC2N nanotubes

Density functional theory calculations are used to investigate a series of BC2N nanotubes with a wide range of diameters. Two types of zigzag and two types of armchair nanotubes are studied to survey the effect of diameter and chirality on energetics and electronic properties of nanotubes. Two nanotubes are found to be metallic and others show semiconducting behavior. The diameter is shown to have a greater impact on the band gap of zigzag nanotubes than those of armchair tubes. (n,0) zigzag nanotubes show an even-odd band gap oscillation, which can be explained by the electron density distribution of the lowest unoccupied crystalline orbital. The stability of the nanotubes is also assessed using strain energies and it is shown that the strain energy does not depend on nanotube type and chirality. In the limit of large diameters, the geometry and band gap of all nanotubes converge to BC2N sheet data. (C) 2015 Elsevier B.V. All rights reserved.