In this groundbreaking study, we unveil the remarkable structural, electronic, and optical Properties of the newly discovered double perovskite material, K₂AgBiI₆, presenting a paradigm shift in materials science. The unique crystal structure and diverse atomic interactions inherent in this double perovskite make it an up-and-coming candidate for various technological applications, particularly in photovoltaics; owing to its stability and resistance to heat and humidity, we aim to shed light on the extraordinary potential of K₂AgBiI₆. Our study provides valuable insights for researchers engaged in tailored material design. We anticipate that the exceptional electronic properties of K₂AgBiI₆will not only redefine the boundaries of materials engineering but also catalyze unprecedented advances in sustainable technology. Employing the powerful computational tool CASTEP, we conducted detailed electronic structure calculations within the framework of Density Functional Theory (DFT) to unravel the electronic properties of the double perovskite K₂AgBiI₆. Our investigation thoroughly explored structural properties, band structure, total density of states (DOS), and partial density of states (PDOS). Furthermore, we systematically examined the influence of different exchange-correlation functionals, including LDA, GGA, and m-GGA, on the electronic and optical features of the material by presenting a comparative analysis of these approximations.

With the SCAPS-1D simulator, a full digital simulation and modeling on the perovskite solar cell was performed using the perovskite methylammonium lead tribromide material MAPbBr 3 for various parameters such as open circuit voltage (V oc ), fill factor (FF), power conversion efficiency (PCE) and short-circuit current density (J sc ). The electronic properties of the MAPbBr 3 material used as the active layer were calculated. The effects of NiO layer concentration, MAPbBr 3 layer thickness and temperature on photovoltaic parameters on perovskite solar cell (n-ITO/ n-PCBM (ETL)/ p-MAPbBr 3 /p-NiO (HTL)) were examined. The simulation of the solar cell based on perovskite MAPbBr 3 allowed us to find the following values $(\mathrm{V}_{\text{oc}}=1.0476\ \mathrm{V},\ \mathrm{J}_{\text{sc}}=7.9745\ \text{mA}/\text{cm}^{2},\ \text{FF}= 77.85\%,\ \text{PCE}=6.5\%$ ). Our results were compared with published experimental values and also simulated by SCAPS-1D, and they showed good agreement.