The structural, electronic, optical and thermodynamical properties of hydrofluorinated graphene: First-principle calculations

Abstract

First principle calculations have been performed to study the structural, electronic, optical and thermodynamical properties of hydrofluorinated graphene. The band structure and density of states have been discussed. The optical properties have been described in parallel and perpendicular polarizations of electric field in the energy range of 0–25 eV. Thermodynamic properties have been calculated in the temperature range of 5 K–1000 K and compared with the graphene and hydrogenated graphene. The values of 16 parameters have been calculated, out of which 6 parameters such as static dielectric constant ε(0), refractive index n(0), birefringence Δn(0), conductivity threshold σ(ω), plasmon energy (ћωp) and Debye temperature (ΘD) are calculated for the first time. The obtained results shows direct band gap nature of hydrofluorinated graphene till 400 GPa and stable up to 150 GPa external pressure. The calculated values of all parameters agree well with the available data at 0 GPa.