STRUCTURAL AND ELECTRONIC EVOLUTION FROM SHEET TO SILICENE.

The evolution of the structural and electronic properties from sheet to silicene is studied by using first-principles density functional theory. It is found that the planar configurations of the - monolayer systems are basically kept except for the increase of the buckling of the planar structure when the substitution ratio of Si increases. Band gaps of the - monolayer system decrease gradually when the substitution ratio of Si atoms ranges from 0% to 100%. The energy and type of the band gaps are closely related with the substitution ratio of Si atoms and the - order. Further analysis of density of states reveals the orbital contribution of and atoms near the Fermi level. The discussion of the electronic evolution from SiC sheet to silicene would widen the application of the - monolayer systems in the optoelectronic field in the future nanotechnology. [ABSTRACT FROM AUTHOR]