High-Pressure DFT Study of BeX (X = S, Se, Te): Phonon Spectra, Optical Properties, and Thermodynamic Stability for Advanced Optoelectronic Applications

Abstract

We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were performed using density functional theory (DFT) within the Generalized Gradient Approximation (GGA) using the Perdew-Burke-Ernzerhof (PBE) functional, as implemented in the CASTEP code. Phonon dispersion analyses confirm the dynamical stability of all compounds across the studied pressure range, as indicated by the absence of imaginary frequencies throughout the Brillouin zone. The electronic band structure reveals pressure-induced band modifications, with BeS retaining the widest bandgap. Optical properties, including the dielectric function, absorption coefficient, reflectivity, and energy loss spectra, were computed for photon energies up to 30 eV. The materials exhibit strong optical absorption in the ultraviolet region, suggesting potential for UV optoelectronic applications. Thermodynamic parameters such as Debye temperature, heat capacity, and entropy were evaluated, showing pressure-dependent trends. Notably, increasing pressure leads to reduced atomic vibrations and heat capacity, while the Gibbs free energy exhibits a consistent slope with temperature, reflecting entropy variation. These results highlight the suitability of BeX compounds for pressure-sensitive optoelectronic and thermoelectric devices, as well as thermal barrier applications.