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

• We show that ZAlNNR is semiconducting and nonmagnetic material with an indirect band gap of about 2.78 eV.
• ZAlNNRs with Mn doping, display strong spin-polarization close to the Fermi level which will result in spin-anisotropic transport.
• ZAlNNRs with Mn doping, display strong spin-polarization close to the Fermi level which will result in spin-anisotropic transport.The spin-resolved band structures show half-metallic character in Mn-doped ZAlNNR.
• The calculated total magnetic moment is about 4.00µB which the main contribution, 2.92 µB, comes from the Mn impurity.

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 obtained 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 mainly contributed by N atoms, while just beside the conduction band the whole DOS is mainly contributed by Al atoms. The main 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.