Under the generalized gradient approximation, the electronic and magnetic properties of the perfect and vacancy defect AlN nanoribbon with both zig-zag edge and armchair edge were studied using the first-principles projector-augmented wave potential within the density function theory framework. Both zig-zag edge and armchair edge were semiconducting and nonmagnetic, and the indirect band gap of zig-zag edge and the direct band gap of armchair edge decreased monotonically with increase in ribbon width. A single non-edge Al vacancy made either zig-zag edge or armchair edge a semi-metal and thus yields complete (100%) spin polarization as well as a significant magnetic moment. Hence a single non-edge Al vacancy defect armchair edge could be used to construct efficient spin-polarized transport devices. But a single non-edge N vacancy induces a small magnetic moment in armchair edge only. The armchair edge with a single edge N or Al vacancy was still semiconducting and nonmagnetic, leading to additional states only within the gap region and thus reducing the band gap width, except for a single edge Al vacancy in armchair edge.

First-Principles Study of the Perfect and Vacancy Defect AlN Nanoribbon. F.L.Zheng, J.M.Zhang, Y.Zhang, V.Ji: Physica B, 2010, 405[17], 3775-81