Theoretical study of Si impurities in BN nanotubes

Density functional theory is employed to investigate the electronic and structural properties of substitutional Si impurities in a (10,0) BN nanotube. For the Si-B case, the band structure shows a level centered on the Si atom crossing the Fermi energy and no net spill is found. The Si-N introduces three localized exchange splitted Si levels ill the gap. The formation energies show that; the SiB is likely to be present at N-rich conditions.