First Principle Calculations on the Electronic Properties of Siligraphene

Abstract

Graphene is a great semiconductor material with enormous impressive properties including unique carrier mobility and thermal conductivity. Silicon is doped to graphene for opening band gap, is a very well known procedure. These silicon doped semiconductors are named as siligraphene. These proposed siligraphene have different structural forms such as gSiC2, g-SiC7 etc. These siligraphene possess stable structures while graphene is thermodynamically unstable. Recently, researchers have performed some researches on different properties of siligraphene in order to use them in practical high-speed applications. As a consequence, the detailed structural, electronic and optoelectronic properties of siligraphene are needed to be analysed. In this work, the first principle calculations are performed in a systematic way to explore the structure, stability and electronic properties of siligraphene. All these structural analyses of siligraphene are computed based on density functional theorem (DFT). Moreover, the change in density of states (DOS) and electron charge densities are also discussed for these silicon-doped structures. These detailed calculations reveal that the band-gap energy of g-SiC2 (1.09eV) and g-SiC7 (1.13eV) fulfill the required range of band gap for optoelectronic devices. This work provides such realistic experimental values which ensure about using siligraphene for further high-speed applications in optoelectronic devices.