Understanding the optical and electronic properties of Ga-doped graphene

We simulate the optical and electrical responses in gallium-doped graphene, using density functional theory with a local density approximation. We show the effects of impurity doping (0-3.91\%) in the graphene sheet and for each doping percentage the change in electron density, refractive index, and optical conductivity are reported. Here, gallium atoms are placed randomly (using a 5-point average) throughout a 128-atom sheet of graphene. These calculations demonstrate the effects of hole doping due to direct atomic substitution, where we find a disruption in the electron density for small doping levels, which is due to impurity scattering of the electrons. However, there seems to be a doping percentage, above which we have calculated, at which the system transitions to produce metallic or semi-metallic behavior. These calculations are compared to a purely theoretical 100\% Ga sheet for comparison of conductivity. Furthermore, we examine the change in the electronic band structure and density of states, where the introduction of gallium electronic bands produces a shift in the electron bands and dissolves the characteristic Dirac cone within graphene.