Insight into the structural, electronic, mechanical, and optical properties of Pb-free new inorganic perovskite Mg3SbX3 (X = I, Br, Cl, F) via first-principles analysis

The structural, electronic, mechanical, and optical properties of lead-free new inorganic halide perovskites of Mg3SbX3 3 SbX 3 (X = I, Br, Cl, F) have been investigated in detail using DFT calculations in this work. Here, all the compounds exhibit cubic phases with the space group Pm-3m (221). Upon detailed analysis, the Mg3SbI3 , 3 SbI 3 , Mg3SbBr3 , 3 SbBr 3 , Mg3SbCl3 , 3 SbCl 3 , and Mg3SbF3 3 SbF 3 perovskites have shown semiconducting behavior with direct band gaps of 0.186 eV, 1.097 eV, 1.655 eV, and 3.460 eV, respectively, making them suitable for solar cell applications. Furthermore, elasticity constants reveal that all four perovskites are brittle, stiff, strong, and mechanically stable. According to optical data examined, there is significant absorption and low losses between 2 eV and 10 eV which is very useful for solar cells and optoelectronic devices.