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<br> potential for solar cell synthesis. Among these materials, Ba3SbBr3, a halide novel perovskite,<br> exhibits remarkable efficiency and holds promise for solar cell applications. There are a lot of<br> physical properties, including its elasticity, electrical composition, bonding, thermophysical,<br> optoelectronic properties, and optical properties, that remain unexplored. In this study, we<br> employ advanced density functional theory-based computations to investigate and unveil the<br> previously unidentified physical properties of novel Ba3SbBr3. Our research encompasses a wide<br> range of analyses, covering mechanical stability, phonon dispersion properties, thermophysical<br> properties, elastic parameters, and bonding nature. By precisely analyzing the phonon dispersion<br> properties and applying the Born-Huang criteria, we demonstrated it as mechanically stable.<br> Moreover, our investigation demonstrates that Ba3SbBr3 exhibits favorable machinability and mechanical isotropy through the analysis of various elastic parameters. ELATE’s three-<br> 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<br> possesses a direct bandgap, which is essential for efficient optoelectronic performance. The study<br> also encompasses an exploration of the thermophysical properties including the melting<br> temperature, Debye temperature, Grüneisen parameter, and thermal expansion coefficient. The<br> higher values observed in these properties highlight the material's enhanced mechanical stability,<br> thermal stability, and overall suitability for optoelectronic device applications. A large range of<br> photoconductivity and absorption coefficient indicates the suitability of its application in solar<br> cells. The comprehensive investigation conducted in this study contributes novel insights into the<br> unexplored physical properties of Ba3SbBr3, providing a solid foundation for future research<br> endeavors. The findings presented here serve as a valuable reference and inspiration for further<br> theoretical and experimental studies in this rapidly evolving field. The knowledge gained from<br> this research holds great promise for advancing the development of solar engineering and device<br> technologies.