Half-metallic ferromagnetism in Mn-doped zigzag AlN nanoribbon from first-principles

Based on first-principles calculations, we investigate the effect of Mn impurity on the electronic and magnetic properties of H-terminated zigzag AlN nanoribbons (ZAlNNRs), using the band structure results obtAlNed through the full potential linearized augmented plane wave method within the density functional theory. The calculated results show that the H-terminated ZAlNNR is semiconducting and non magnetic material with a direct band gap of about 2.78 eV. Density of state analyses shows that the top of the valence band is mAlNly contributed by N atoms, while just beside the conduction band the whole DOS is mAlNly contributed by Al atoms. The mAlN result is a transition from non-magnetic semiconducting character to half-metallic features upon doping. The Mn-doped ZAlNNR shows complete (100%) spin polarization at the Fermi level and the charge transport is totally originated from Manganese spin up electrons in the nanoribbon. These results propose potential application for the development of AlN nanoribbon-based in magneto-electronic devices. (C) 2016 Elsevier B.V. All rights reserved.