Tuning the electronic and magnetic properties of graphene-like SiGe hybrid nanosheets by surface functionalization

Abstract

In this paper, the structural, electronic and magnetic properties of fully and partially surface modified SiGe nanosheets (NSs) have been investigated using first-principles calculations based on density functional theory. The results demonstrate that the electronic and magnetic properties of SiGe NSs can be tuned by decorating H, Cl and F atoms on Si sites in SiGe NSs. It is shown that by decorating their surface with H, F, and Cl atoms, H–SiGe, F–SiGe, and Cl–SiGe NSs in FM states are predicted to behave as a semiconductor, half-metal, and metal, respectively. The diverse electronic and magnetic properties define the potential applications of SiGe nanosheets in electronics and spintronics.