Structural and electronic properties of perfect and defective BN nanoribbons: A DFT study

This paper deals with structural and electronic properties of a BN nanoribbon with the lateral profile having a zig-zag geometry, either perfect or with different kinds of defects. Calculations were implemented under standard DFT calculation procedures aiming to determine equilibrium structural positions and electronic properties. The considered defects include single and multiple vacancies, anti-sites and substitutional defects with carbon. Besides a discussion about the specific characteristics, structural and electronic, found for each case, the results are compared with previous calculations and experimental results available in the literature for the infinite layer, including possible magnetization resulting from unpaired electronic spins. Formation energies associated with defects of the nanoribbon are also calculated and compared with similar results for the infinite BN monolayer.