Effects of the period vacancy on the structure, electronic and magnetic properties of the zigzag BN nanoribbon

Under the generalized gradient approximation (GGA), the structural, electronic and magnetic properties of zigzag BN nanoribbon (ZBNNR) with period vacancy located at different sites across ribbon width are investigated by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. It is found that the formation of the N vacancy is easier than that of the B vacancy at each equivalent geometrical site and both of them are endothermic. Furthermore, the inward relaxations of the three nearest B atoms around N vacancy are smaller than the outward relaxations of the three nearest neighbor 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 ZBNNRs can be utilized to construct efficient spin-polarized transport devices.