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 0-20 eV. 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.

First-Principles Calculations to Investigate the Structural, Electronic, Optical, and Elastic Constants; Thermal Conductivity; Raman Scattering; Mulliken Population; and XPS Loss Features of Boron Nitride Polytypes

“…165,166 The imaginary part, ε2(ω), was obtained directly from the electronic structure, and the real part, ε1(ω), is obtained using the Kramers−Kronig correlation. 167,168 Figure 8 shows the dielectric function of BN polytypes in the energy range of 0−25 eV. The static dielectric constants calculated for h-B2N2 are 6.94, 4.10, and 3.65 and electron donors, which is evident on the color map because the electronegativity of the constituent atoms is of order N > B.…”

“…The complex dielectric function, ε­(ω) = ε1­(ω) + iε2­(ω), can be used to explain the optical characteristics of a specific medium. , The imaginary part, ε2­(ω), was obtained directly from the electronic structure, and the real part, ε1­(ω), is obtained using the Kramers–Kronig correlation. , Figure shows the dielectric function of BN polytypes in the energy range of 0–25 eV. The static dielectric constants calculated for h-B2N2 are 6.94, 4.10, and 3.65 and are located at 4.51, 9.31, and 12.95 eV, respectively, as shown in Figure a.…”

“…165,166 The imaginary part, ε2(ω), was obtained directly from the electronic structure, and the real part, ε1(ω), is obtained using the Kramers−Kronig correlation. 167,168 electron donors, which is evident on the color map because the electronegativity of the constituent atoms is of order N > B.…”