Effect of Hydrogen Coverage on Elastic and Optical Properties of Silicene: A First-Principle Study

Abstract The structural, electronic, and optical properties of hydrogenated silicene have been investigated using first-principles DFT calculations. In comparison to pristine silicene, the hydrogenated silicene exhibits high stability, reduced anisotropy, and less birefringence. In the visible range, hydrogenated silicene exhibits a constant refractive index than silicene. The elastic and optical parameters: Young’s modulus (Y), poisson’s ratio (ν), bulk modulus (B), shear modulus (G), dielectric constant ε(0), refractive index n(0), conductivity threshold (Eth), birefringence Δn(0), and plasmon energy (ħωp) were calculated for the first time for various hydrogen occupancy levels. The estimated parameters are agree well with the experimental and reported values that are available.