Computational investigation on structural and physical properties of AIN nanosheets and nanoribbons

Through first-principles computations, we investigated the structural, electronic and magnetic properties of two-dimensional AIN single layer and one-dimensional AIN nanoribbons. AIN single layer and nanoribbons quit the Wurtzite configuration and adopt a graphitic-like structure after geometry optimization. Both hydrogen-terminated zigzag and armchair AIN nanoribbons have a direct band gap, which increases monotonically with increasing ribbon width. Bare zigzag AIN nanoribbons have a spin-polarized ground state and are magnetic semiconductors. The results may promote the experimental preparation of AIN nanosheets and nanoribbons and their applications to nanotechnology.