Structural, electronic, and phonon properties of Gallium Sulfide (GaS)

Abstract

In this study, we explore the geometric characteristics, electronic, and phonon properties, and specific heat capacity of the monolayer and bulk GaS systems. The approach relies on the density functional theory (DFT), which involves diverse atom vibrations and examines several key aspects: the energy band structures, the weighted band structure corresponding to van Hove singularities in the density of states, the phonon energy band structure where atoms dominate across different frequency ranges, and the analysis of the projected phonon density of states. On the other hand, the thermal properties at extremely low temperatures will be elucidated using in-plane and out-of-plane vibrations, phonon dispersion, and polarizations as key components of the analysis. This work holds significant importance, not only in the realm of fundamental physics but also in practical technical applications. Many of the anticipated outcomes presented in this research necessitate meticulous high-resolution experimental scrutiny for validation.