Under the generalized gradient approximation, the structural, electronic and magnetic properties of zig-zag BN nanoribbon with period vacancy located at different sites across ribbon width were investigated by using the first-principles projector-augmented wave potential within the density function theory framework. It was found that the formation of the N vacancy was easier than that of the B vacancy at each equivalent geometrical site and both of them were endothermic. Furthermore, the inward relaxations of the three nearest B atoms around N vacancy were smaller than the outward relaxations of the three nearest neighbour N atoms around the B vacancy. Except for the N vacancy at N side and the B vacancy at B side, the N or B vacancies at other sites induce magnetic moment and spin polarization implying such vacancy defected zig-zag BN nanoribbons could be used to construct efficient spin-polarized transport devices.

Effects of the Period Vacancy on the Structure, Electronic and Magnetic Properties of the Zig-Zag BN Nanoribbon. F.L.Zheng, Y.Zhang, J.M.Zhang, K.W.Xu: Journal of Molecular Structure, 2010, 984[1-3], 344-9