From hexagonal to rocksalt structure: A computational study of Gallium Selenide under hydrostatic pressure

Abstract

This article discusses the pressure-induced structural phase transition and related phonon, electronic and optical properties of hexagonal {\epsilon}-GaSe using first-principles calculations. The study focuses on optimizing geometric and electronic band structures, analyzing the charge density distributions, atomic vibrations, and phonon spectra, and characterizing the optical properties of GaSe under hydrostatic pressure. The work also includes an analysis of the phase transformation mechanism using the solid-state Nudged Elastic Band (SS-NEB) method. This research sheds light on the physics of structural phase transitions in layered materials and offers potential for the development of pressure-manipulated electronics or optoelectronics.