Lead-Free Perovskite Solar Cells: MATLAB-Based Numerical Modelling, Validation, and Optimisation

This study develops a transparent MATLAB-based numerical model for simulating lead-free perovskite solar cells (PSCs), providing full equation-level control and reproducible device analysis. Unlike black-box tools such as SCAPS-1D, the framework offers open access to all physical parameters and faster computation. Validation against reported CsGeI3/TiO2/Cu2O/Ni (∼25% PCE) and CsSnCl3/MZO/C6TBTAPH2/Au (∼32%PCE)structuresshows<5%deviation from benchmark results, confirming model accuracy. By combining SnF2 passivation, MoOx dipole contact, and a multi-layer anti-reflection coating, the optimised Pb-free design (Model C) achieves ∼35% efficiency—a 12.5% gain in PCE—with 3% higher Voc and 2% higher fill factor when compared to previous Sn-based PSC models. For Pb-free PSCs, thisisthe first MATLAB-based open-access modelling framework that combines optical and interfacial engineering, providing researchers and students with a scalable, instructive, and repeatable platform to investigate next-generation photovoltaic design.