A first-principles study of the substitutional doping of the MgCl2 monolayer for spintronics applications

Abstract

Based on first-principles calculations, we studied the functionalization of the MgCl₂ monolayer with nonmetal (NM) and transition-metal (TM) atoms. Our results indicate that energetically it is more favorable to create a vacancy at the chloride site on the MgCl₂ monolayer. Additionally, the substitutional doping process at the chloride site with NM (H, B, C, N, O, and F) and TM (V, Cr, Mn, Fe, Co, and Ni) atoms resulted in changes in values of the magnetic moment and the electronic states of the monolayer. This study suggests that the functionalized MgCl₂ monolayer with NM and TM atoms could be a possible platform for electronic and spintronic devices.