A study was made of the relaxed atomic configurations and formation energies of intrinsic and some extrinsic point-like defects in atomic-sized würtzite AlN wires, by means of density-functional calculations, using local basis sets. The results indicate that the most likely native defects in small AlN nanowires were interstitial N atoms, while in the case of doping with Si, the impurity was most likely to substitute an Al atom.

Ab initio Investigation of Point-Like Defects in AlN Nanowires. A.Nicolaev, T.L.Mitran, G.A.Nemnes, L.Ion, S.Antohe: Journal of Physics - Conference Series, 2012, 338[1], 012014