Ab-initioinvestigation of point-like defects in AlN nanowires

We have studied 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 are interstitial N atoms, while in the case of doping with Si, the impurity is most likely to substitute an Al atom.