The stability, structural, electronic, and optical properties of hydrogenated silicene under hydrostatic pressures: a first-principle study.

Abstract

The structural, electronic, and optical properties of hydrogenated silicene have been studied under different hydrostatic pressures using first-principle calculations. The binding energy and band structure have been calculated for chair (C-) and boat (B-) structures, which are having good stability at 0 GPa, 3 GPa, 6 GPa, 9 GPa, 12 GPa, 15 GPa, and 18 GPa hydrostatic pressures. Stability has been verified using binding energy and phonon calculations. The C- and B-structures have become metallic and unstable at 21 GPa. The optical properties of B-configuration have been studied in the energy range of 0-20eV. Five optical parameters such as conductivity threshold (σth), dielectric constant ε(0), refractive index n(0), birefringence Δn(0), and plasmon energy (ħωp) have been calculated for the first time under different hydrostatic pressures. The calculated values are in good agreement with the reported values at 0 GPa.