The pressure effect on stability, electronic and optical properties of fluorine passivated graphene (CF)n: A first-principle study

Abstract

The structural, electronic, and optical properties of fluorinated graphene under different hydrostatic pressures and thermodynamic properties under different temperatures have been studied using first-principle calculations. The calculated binding energy and phonon dispersion show that the fluorinated graphene is stable up to 90 GPa external pressure. The behavior of energy bandgap under different pressures shows that the electronic properties of fluorinated graphene are less pressure-sensitive compared to hydrogenated graphene. The functionalization increases the electron mobility of graphene. The fluorinated graphene is more temperature-sensitive compared to hydrogenated graphene and graphene. Six important parameters: energy bandgap (Eg), binding energy (Eb), dielectric constant ε(0), refractive index n(0), birefringence Δn(0), conductivity threshold (σth) and plasmon energy (ħωp) have been reported under different pressures for the first time. The calculated values agree well with the available reported values at 0 GPa pressure.