Abstract
Electronic and structural properties of several charge states of vacancies, antisitesand carbon substitutional impurities in a (10, 0) BN nanotube are investigatedthrough density functional theory calculations. The formation energies indicatethat neutral and simply charged states occur in the range of allowable electronicchemical potential. For carbon substitutional impurities, the most probable statesare, besides the neutrals, the positively charged state for carbon at a boron site(CB+), and the negatively charged state for carbon at a nitrogen site(CN−). The charge compensation between neighbouring pairs ofCB+ and CN− defects is suggested to explain the successful experimentally obtained boron carbonitridenanotubes. Vacancies always present high formation energies. The neutral and positivelycharged states of the nitrogen antisite show low formation energies. The calculatedformation energies for all defects studied here can be interpreted as due to twomain effects: a tendency to recover the number of electrons of the defect-free BNnanotube and the screening effects due to the perturbative potential of the defects.
Published Version
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