▎ 摘 要
Using ab-initio density functional theory calculations, we investigate the effects of full and half fluorinations on the structure and properties of silicene/graphene (SG) hybrid sheets. The results indicate that full and half fluorinations reduce the gap energy of pure SG. The partial coverage of SG sheets reveals large differences between the structural and electronic properties of the two half-fluorinated conformers and exhibits unusual magnetic properties according to how the adsorption of F atoms is accomplished: on either Si sites or C sites. It is found that, although F bonding Si atoms give rise to an antiferromagnetic semiconductor, the hybrid presents nonmagnetic ordering when F atoms bond to C atoms. Stability analysis shows that the three fluorinated structures are stable and that F atoms prefer being adsorbed on Si atoms in terms of energy. Thus, chemical modification with F can control and tune the electronic and magnetic properties of SG, which opens a wide spectrum of possibilities for designing future SG-based nanodevices.