Structural and electronic properties of sublimated graphene on silicon carbide: A First Principle study

Abstract

Graphene grown on silicon carbide by Si sublimation is a promising technique where large scale graphene production is possible. Work on sublimated graphene is largely circled around the production technique having a lack study of its inner electronic properties. In this paper a comparative investigation of different properties of sublimated graphene on silicon carbide is performed using Density Functional Theory first principle calculations. For analyzing practical growth condition and properties one atom vacancy defect and N doping is also included in the sublimated graphene layer. Band structure and density of states have been calculated for all three structures including Van der Waals interactions. Difference in band gap from $(100 \sim 130)$ meV at dirac point have been observed for each structure. Comparison of Density of States provides significant prove of its dependency on carrier concentration when 6.67 dopant is added. Charge density have been calculated to have better insight on structural characteristics. These investigation of properties provides significant promises for practical use of graphene in device fabrications.