A novel investigation of pressure-induced semiconducting to metallic transition of lead free novel Ba3SbI3 perovskite with exceptional optoelectronic properties

Abstract

The structural, electronic, mechanical, and optical characteristics of barium-based halide perovskite Ba₃SbI₃ under the influence of pressures ranging from 0 to 10 GPa have been analyzed using first-principles calculations for the first time. The new perovskite Ba₃SbI₃ material was shown to be a direct band gap semiconductor at 0 GPa, but the band gap diminished when the applied pressure increased from 0 to 10 GPa. So the Ba₃SbI₃ material undergoes a transition from semiconductor to metallic due to high pressure at 10 GPa. The Ba₃SbI₃ material also exhibits an increase in optical absorption and conductivity with applied pressure due to the change in band gap, which is more suitable for solar absorbers, surgical instruments, and optoelectronic devices. The charge density maps confirm the presence of both ionic and covalent bonding characteristics. Exploration into the mechanical characteristics indicates that the Ba₃SbI₃ perovskite is mechanically stable. Additionally, the Ba₃SbI₃ compound becomes strongly anisotropic at high pressure. The insightful results of our simulations will all be helpful for the experimental structure of a new effective Ba₃SbI₃-based inorganic perovskite solar cell in the near future.