Electronic, thermal, and optical properties of graphene like SiCx structures: Significant effects of Si atom configurations

Abstract

We investigate the electronic, thermal, and optical characteristics of graphene like SiCx structure using model calculations based on density functional theory. The change in the energy bandgap can be tuned by the Si atomic configuration, rather than the dopants ratio. The effects of the concentration of the Si atoms and the shape of supercell are kept constant, and only the interaction effects of two Si atoms are studied by varying their positions. If the Si atoms are at the same sublattice positions, a maximum bandgap is obtained leading to an increased Seebeck coefficient and figure of merit. A deviation in the Wiedemann-Franz ratio is also found, and a maximum value of the Lorenz number is thus discovered. Furthermore, a significant red shift of the first peak of the imaginary part of the dielectric function towards the visible range of the electromagnetic radiation is observed. On the other hand, if the Si atoms are located at different sublattice positions, a small bandgap is seen because the symmetry of sublattice remains almost unchanged. Consequently, the Seebeck coefficient and the dielectric function are only slightly changed compared to pristine graphene. In addition, the electron energy loss function is suppressed in Si-doped graphene. These unique variations of the thermal and the optical properties of Si-doped graphene are of importance to understand experiments relevant to optoelectronic applications.