Effect of BN domains on the stability and electronic structure of carbon nanotubes

• The structures with the same B and N concentrations are more stable.
• BN islands induce a significant reduction in the energy gap for zigzag tubes.
• For armchair structures an increase in the gap energy is observed.

In the present work first-principle calculations are applied, using the density functional theory, to investigate the effect of BN nanodomains on the stability and electronic properties of armchair and zigzag carbon nanotubes. The obtained results show that the structures which contains BN nanodomains with unitary concentration ratio of boron and nitrogen atoms, CB/CN=1, are more stable than any other ones. It is found that the electronic properties of the carbon structures are strongly affected by the introduction of such BN islands. For the concentration ratio of CB/CN=1, zigzag nanotubes present a significant decrease in the energy gap, while for armchair structures an increase in such values is observed.