Structural, electronic and magnetic properties of silicene substituted with monomers and dimers of Cr, Fe and Co

Abstract

Extensive full-potential density functional theory calculations were performed to investigate the structural, electronic and magnetic properties of silicene substituted with monomers and dimers of Cr, Fe and Co atoms. Different concentrations of monomers between 1 and 12 percent were considered. The structures substituted with all concentrations of Fe were metal and showed magnetic properties. The structures substituted with Co and Cr were half-metal or metal and, surprisingly, silicene substituted with 1.4 percent Co did not show a magnetic moment. Homonuclear and heteronuclear dimers of the above atoms were investigated for two different substitution positions in silicene. The structures showed metallic or half-metallic properties and a range of magnetic moments from 0 to 6 μB. This variety of electronic and magnetic properties suggest that metal-substituted silicene materials could play essential roles in nano-electronic devices in fields such as spintronics. Show more