Strain and different edge terminations modulated electronic and magnetic properties of armchair AlN/SiC nanoribbons: first-principles study

Abstract

Using first-principle calculations based on density functional theory, we investigate the strain and different edge terminations modulated electronic and magnetic properties of armchair AlN/SiC nanoribbons. The results show that the edge terminations Fe, Co, Cl can decrease or even eliminate the edge deformation of AlN/SiC nanoribbon. The magnetism of the nanoribbons is greatly adjusted by magnetic atoms Fe and Co, but not by Cl atoms. Apart from the nanoribbon with Cl terminations, the magnetism of the residual nanoribbons can be adjusted by increasing the compressed or stretched strain. The magnetic semiconductor nanoribbon with Co terminations becomes a magnetic half-metal system and then becomes a magnetic metal system, with the increase of the compressed strain. The magnetism of the nanoribbon with dangling bonds is attributed to the SiC edge and its nearest-neighbour C atoms, whereas the magnetism of the nanoribbon with Fe (or Co) terminations is mainly contributed by Fe (or Co) terminations.