Electronic phase transition from semiconducting to metallic in cubic halide CsYbCl3 perovskite under hydrostatic pressure

Abstract

Throughout this study the density functional theory has been employed to investigate the structural, electronic, optical, and mechanical properties of cubic halide perovskite CsYbCl3 under different hydrostatic pressure ranging from 0 to 200 GPa. The lattice constant and unit cell volume are significantly reduced due to pressure effect. The reducing tendency of band gap is also observed under pressure up to 120 GPa, but the transformation of semiconducting to metallic behavior is found for 160 and 200 GPa pressure. The tuning of band gap is responsible for enhancing the electron transfer from valence band to conduction band, which increases the optical absorption and conductivity making the compound more advantageous for device applications. The analysis of optical functions reveals that the hydrostatic pressure makes the titled compound even more suitable for various potential applications. The mechanical properties reflect the ductile and anisotropic nature of CsYbCl3, on which the applied pressure manifest substantial impact.