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Investigation of electronic, optical, thermophysical, and mechanical properties of lead-free new Ba 3 SbBr 3 Perovskite using Density Functional Theory (DFT) [Display omitted] In this work, we employ density functional theory-based computations to investigate the structural, mechanical, thermophysical, optical, and electronic properties of a lead-free new Ba 3 SbBr 3 perovskite. Our research incorporates 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 to be mechanically stable. Moreover, our investigation demonstrates that Ba 3 SbBr 3 exhibits favorable machinability and mechanical isotropy through the analysis of various elastic parameters. ELATE displays isotropic behavior in all directions, as observed in its three-dimensional visualization as well as its optical properties. The electron charge density reveals the possession of the ionic bonding. Additionally, Ba 3 SbBr 3 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. All these properties indicate favorable prospects for applying them in optoelectronic devices. [ABSTRACT FROM AUTHOR]

• Investigations on structural, electronic, and optical properties of novel Ba 3 SbI 3 perovskite using the DFT. • The PV performance of novel Ba 3 SbI 3 based structures with non-toxic ZnS ETLs was investigated and optimized using SCAPS-1D. • The quantum efficiency, current density–voltage, generation, and recombination rates were investigated in details. • The maximum PCE of 30.49 % was achieved with J SC of 54.63 mA/cm2, FF of 83.75 %, and V OC of 0.67 V in optimized condition. The inorganic Ba 3 SbI 3 perovskite has emerged as a promising, stable absorber material for efficient and cost-effective solar cells, owing to its intriguing compositional, structural, electrical, and optical properties. This study delves into the potential of Iodide-based Ba 3 SbI 3 perovskites, known for their relative stability, as absorbers in conjunction with a ZnS electron transport layer (ETL) to create a high-performance solar cell heterostructure. Using the SCAPS-1D simulator, we first estimate the absorption spectrum and bandgap of the Ba 3 SbI 3 absorber layer through density functional theory (DFT). This obtained spectrum serves as a crucial input for device simulation. We further optimize the work function of the rear electrode to enhance the photovoltaic (PV) performance of the ZnS/Ba 3 SbI 3 heterostructure solar cell. Various parameters including doping density, absorber thickness, and bulk/interface defect density are carefully considered. Additionally, we investigated generation and recombination rates, current density-voltage (J-V) characteristics, and corresponding quantum efficiency (QE). Under optimized conditions, our study achieves a remarkable maximum power conversion efficiency (PCE) of 30.49 %, accompanied by a photocurrent density (J SC) of 54.63 mA/cm2, fill factor (FF) of 83.75 %, and open circuit voltage (V OC) of 0.67 V in the ITO/ZnS/Ba 3 SbI 3 /Ni structure. This comprehensive analysis offers valuable insights and methodologies for the experimental design of high-performance and stable photovoltaic devices based on Ba 3 SbI 3 perovskite. [ABSTRACT FROM AUTHOR]