First-principles insights into the electronic, optical, thermophysical, and mechanical properties of lead-free cubic novel Ba3SbBr3 perovskite

Lead-free halide perovskites have emerged as a significant class of materials with immense
potential for solar cell synthesis. Among these materials, Ba3SbBr3, a halide novel perovskite,
exhibits remarkable efficiency and holds promise for solar cell applications. There are a lot of
physical properties, including its elasticity, electrical composition, bonding, thermophysical,
optoelectronic properties, and optical properties, that remain unexplored. In this study, we
employ advanced density functional theory-based computations to investigate and unveil the
previously unidentified physical properties of novel Ba3SbBr3. Our research encompasses a wide
range of analyses, covering mechanical stability, phonon dispersion properties, thermophysical
properties, elastic parameters, and bonding nature. By precisely analyzing the phonon dispersion
properties and applying the Born-Huang criteria, we demonstrated it as mechanically stable.
Moreover, our investigation demonstrates that Ba3SbBr3 exhibits favorable machinability and

mechanical isotropy through the analysis of various elastic parameters. ELATE’s three-
dimensional visualization and optical properties also show isotropic behavior in all directions.

The electron charge density reveals the possession of the ionic bonding. Additionally, Ba3SbBr3
possesses a direct bandgap, which is essential for efficient optoelectronic performance. The study
also encompasses an exploration of the thermophysical properties including the melting
temperature, Debye temperature, Grüneisen parameter, and thermal expansion coefficient. The
higher values observed in these properties highlight the material's enhanced mechanical stability,
thermal stability, and overall suitability for optoelectronic device applications. A large range of
photoconductivity and absorption coefficient indicates the suitability of its application in solar
cells. The comprehensive investigation conducted in this study contributes novel insights into the
unexplored physical properties of Ba3SbBr3, providing a solid foundation for future research
endeavors. The findings presented here serve as a valuable reference and inspiration for further
theoretical and experimental studies in this rapidly evolving field. The knowledge gained from
this research holds great promise for advancing the development of solar engineering and device
technologies.