First-principles Simulations of a Graphene Based Field-Effect Transistor

Abstract: We improvise a novel approach to carry out first-principles simulations of graphene-based vertical field effect tunneling transistors that consist of a graphene$|${\it h}-BN$|$graphene multilayer structure. Within the density functional theory framework, we exploit the effective screening medium (ESM) method to properly treat boundary conditions for electrostatic potentials and investigate the effect of gate voltage. The distribution of free carriers and the band structure of both top and bottom graphene layers are calculated self-consistently. The dielectric properties of {\it h}-BN thin films sandwiched between graphene layers are computed layer-by-layer following the theory of microscopic permittivity. We find that the permittivities of BN layers are very close to that of crystalline {\it h}-BN. The effect of interface with graphene on the dielectric properties of {\it h}-BN is weak, according to an analysis on the interface charge redistribution.