A computational study of electronic, optical, and mechanical properties of novel Ba3SbI3 perovskite using DFT.

In this study, we have calculated the structural, mechanical, elastic anisotropy, electronic, optical, and thermal properties of Ba₃SbI₃ perovskite using first-principles-based DFT calculations. We have computed the crystal structure and lattice parameters (a = 7.05 Å) which consisted with previous theoretical and experimental results. The Ba₃SbI₃ is stable as checked by the standards of mechanical stability criteria, ductile in nature, and elastically anisotropic. Semiconductor feature of Ba₃SbI₃ is ensured from the band structure, total density of states (TDOS) and partial density of states (PDOS) calculations as the difference of conduction band (CB) and valence band (VB) in the Fermi level. From the electron charge density mapping, it exhibits ionic bond nature. Furthermore, optical properties have investigated in details. The Debye temperature (123.776 K), thermal conductivity (0.247 Wm⁻¹ K⁻¹), and melting temperature (123.776 K) of the Ba₃SbI₃ compound were calculated and analyzed, which is potential candidates of thermal barrier coating (TBC) material. [ABSTRACT FROM AUTHOR]