Formation energy of native defects in BN nanotubes:: an ab initio study

Electronic and structural properties of several charge states of vacancies, antisites and carbon substitutional impurities in a (10, 0) BN nanotube are investigated through density functional theory calculations. The formation energies indicate that neutral and simply charged states occur in the range of allowable electronic chemical potential. For carbon substitutional impurities, the most probable states are, besides the neutrals, the positively charged state for carbon at a boron site (C-B(+)), and the negatively charged state for carbon at a nitrogen site (C-N(-)). The charge compensation between neighbouring pairs of C-B(+) and C-N(-) defects is suggested to explain the successful experimentally obtained boron carbonitride nanotubes. Vacancies always present high formation energies. The neutral and positively charged states of the nitrogen antisite show low formation energies. The calculated formation energies for all defects studied here can be interpreted as due to two main effects: a tendency to recover the number of electrons of the defect-free BN nanotube and the screening effects due to the perturbative potential of the defects.