First-principle calculations of structural, electronic, optical and thermodynamical properties of fluorinated graphene

Abstract

The structural, electronic, optical and thermodynamical properties of three stable structures: chair (C-), boat (B-) and tricycle (T-) of fluorinated graphene (fluorographene) have been studied using first-principle density functional theory (DFT) calculations. The band structure and density of states (DOS) have been discussed. The values of 17 parameters have been studied for all three structures. The thermodynamical properties have been described in temperature range 5 K–1000 K. The optical properties such as dielectric constants, refractive index, birefringence, plasmon energy and absorption edge, and values of all parameters of T-structure have been calculated for the first time. The calculated values are compared with the available experimental and reported values. Reasonably good agreement has been obtained between them.