Electronic Band Engineering in Epitaxial Graphene: First Principles Calculations

In this research work, we have investigated the band engineering of epitaxial graphene using first principles calculations. Epitaxial graphene on SiC (0001) surface is modified by using different methods such as intercalation, doping, passivation and oxidation. The calculations are done using Density functional theory which is implemented in quantum espresso package. In the presence of H intercalation, epitaxial graphene is shown to have p type behavior with monolayer graphene. However this behavior is different for multilayer epitaxial graphene systems, and it depended on the concentration of the H atoms. When epitaxial graphene is intercalated with Ge atoms, the Ge atoms make clusters and these clusters are responsible for the electronic properties of the epitaxial graphene systems. As a result of oxidation of epitaxial SiC surface, the graphene layer is mostly stable on the surface for both silicates and oxynitrides structures. For silicate/SiC configurations, the epitaxial graphene is shown to be less n type. For oxynitrides/ SiC configurations, epitaxial graphene is shown to be neutral. In the presence of oxygen intercalation with silicate/SiC, epitaxial graphene is shown to have p type behavior. These systematic studies of epitaxial graphene will opens up great potential for electronic applications. Additionally the resultant models can be used to guide further studies