Revealing InPbBr₃ Perovskite’s Potential: A DFT, Scaps and Machine Learning-Based Study for Next-Generation Solar Cells

This study presents a comprehensive investigation of the structural, mechanical, optical, electronic and photovoltaic properties of InPbBr 3 perovskite using density functional theory (DFT), one-dimensional solar cell capacitance simulator (SCAPS-1D) simulation and machine learning. InPbBr 3 crystallizes in a cubic phase (Pm-3m) with a lattice constant of 5.91[Formula: see text]Å and exhibits a negative formation and cohesive energy, confirming thermodynamic stability. Phonon dispersion calculations further verify its dynamic stability. Mechanical analysis indicates ductile and robust behavior. The electronic band structure reveals an indirect bandgap of 1.51[Formula: see text]eV in Perdew–Burke–Ernzerhof and an electron affinity of 3.655[Formula: see text]eV, making it suitable for photovoltaic applications. Optical analysis shows strong absorption in the visible and UV regions, highlighting its potential for optoelectronic devices. SCAPS-1D simulation of an FTO/CdS/InPbBr 3 /Pt solar cell yields a power conversion efficiency (PCE) of 22.45%, open-circuit voltage ([Formula: see text]) of 1.03[Formula: see text]V, fill factor (FF) of 79.67% and short-circuit current density ([Formula: see text]) of 27.357[Formula: see text]mA/cm 2 . A random forest and gradient boosting model accurately predict PCE based on key parameters, supporting further optimization and application.