First-principles simulations to investigate effect of hydrostatic pressure on structural, mechanical, electronic, and optical properties of the AgCdCl3 perovskite

The properties of metal halide perovskites are greatly influenced by external pressure, which opens up a wide range of potential optoelectronic device commercialization. This research applied density functional theory to examine how hydrostatic pressure affects the structural, mechanical, electrical, and optical properties of the non-toxic cubic halide perovskite AgCdCl3. The pressure effect reduces the interatomic distance, significantly impacting the perovskite's lattice constant and unit cell volume. The analysis of the mechanical characteristics reveals that the AgCdCl3 perovskite is ductile and hydrostatic pressure makes it more ductile. The AgCdCl3 perovskite is mechanically stable, but at 20 GPa pressure, it cannot resist shear deformation. The electronic band gap narrows under pressure, increasing optoelectronic devices' efficiency. Additionally, semiconductor-to-metal phase transition can be seen in the electrical band structure at 35 GPa hydrostatic pressure. Numerous possible applications exist for this kind of semiconductor-to-metal phase transition. Examining optical functions reveals that conductivity, reflectivity, refractive index, absorptivity, and dielectric constant increase as pressure rises. The optical conductivity and absorption of visible and ultraviolet light suggest that photovoltaic technologies may use this material extensively.