Effects of deformation on the electronic properties of B–C–N nanotubes

We apply first-principles methods, using density functional theory, to investigate the effects of flattening deformation on the electronic properties of BC2N and C-doped BNNTs. Four different types of BC2N structures are considered. Two of them are semiconductors, and the radial compression produces a significant reduction of the energy band gap. The other two types of structures are metallic, and the effect of radial compression is quite distinct. For one of them it is found the opening of a small band gap, and for the other one no changes are observed. For C-doped tubes, it is also found that the electronic properties undergo significant modifications when subjected to radial compression. - Graphical Abstract: We apply first-principles methods, using density functional theory, to investigate the effects of flattening deformation on the electronic properties of BC2N and C-doped BNNTs. Four different types of BC2N structures are considered. Two of them are semiconductors, and the radial compression produces a significant reduction of the energy band gap. The other two types of structures are metallic, and the effect of radial compression is quite distinct. For one of them it is found the opening of a small band gap, and for the other one no changes are observed. For C-doped tubes, it is also found that the electronic properties undergo significant modifications when subjected to radial compression. Highlights: ► We investigated electronic properties of flattened BC2N nanotubes. ► The electronic states depend strongly on compression. ► It is studied flattened BN nanotubes doped with a carbon atom. ► The flattened C-doped structures, presents a significant reduction of the gap.