Abstract
The structural, electronic, mechanical, and optical characteristics of barium-based halide perovskite Ba(3)SbI(3) 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 Ba(3)SbI(3) 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 Ba(3)SbI(3) material undergoes a transition from semiconductor to metallic due to high pressure at 10 GPa. The Ba(3)SbI(3) 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 Ba(3)SbI(3) perovskite is mechanically stable. Additionally, the Ba(3)SbI(3) 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 Ba(3)SbI(3)-based inorganic perovskite solar cell in the near future.