Structural, electronic and magnetic properties of some adatoms adsorbed at the edges and Mg-doped SiC nanoribbons

Abstract

In this paper, we use the density functional theory to study comprehensively the structural, electronic and magnetic properties of the B-, F- and H-terminated edges of SiC nanoribbons with armchair edge and seven dimer lines in width, 7-ASiCNR, and zigzag edge with six chains in width, 6-ZSiCNR. In all of the three asymmetric (terminal atoms of each edge are different) zigzag configurations, the metallic property is observed. In asymmetry armchair configurations, the semiconducting properties of H-7-ASiCNR-H are retained when it changed to F-7-ASiCNR-H structure, but in B-7-ASiCNR-H and B-7-ASiCNR-F configurations, they have a metallic behavior. By doping Mg atom in the initial symmetric zigzag and armchairs configurations, the half-metallic property is created, also by doping two Mg in zigzag configuration, the half metallicity is appeared. In all zigzag arrangements, there exist magnetic property whereas, in armchair structures, some of them such as H-7-ASiCNR-B, F-7-ASiCNR-B and Mg-doped configurations show magnetic property. The calculations show that, the Mg-doped H-7-ASiCNR-H is more stable than Mg-doped H-6-ZSiCNR-H. According to the mentioned properties, these nanoribbons could be suitable in making the electronic and magnetic devices such as nano-scale transistors or spintronic devices.