Structural, electronic and transport properties of silicene on graphene substrate

Abstract

In this paper, we investigate the structural, electronic and transport properties of graphene/silicene substrate system, Si2C6 in top stacking configuration using density functional theory and semi-classical Boltzmann transport equation. From electronic band structure, the Si2C6 substrate system exhibits semi-metallic properties and charge transfer due to multiple band crossings at K-point, H-point, along H–A-line, A–G-line and G–K-line. Dirac cone is preserved in the band structure of Si2C6 due to the weak band interaction between graphene substrate and silicene layer. Using BoltzTraP, the study on electronic transport properties revealed electrical conductivity and Seebeck coefficient of Si2C6 have a higher thermoelectric response in the p-type doping concentration. Major peaks are found in p-type region of Seebeck coefficient, suggesting that major charge carrier in Si2C6 is hole.