Tuning the thicknesses, density of states, and electron affinities of the layers in perovskite-based solar cells for green energy solutions

Abstract

The global demand for energy has increased rapidly, highlighting the urgent need for sustainable and renewable energy solutions. Among renewable sources, solar energy has attracted significant attention, with perovskite solar cells (PSCs) emerging as a promising technology. In this context, BiFeO₃ (BFO) has gained interest as an absorber material due to its robust remanent polarization and room-temperature ferroelectricity, which eliminates the need for a traditional p–n junction. This study investigates a 3D ZnO/BFO/spiro-OMeTAD PSC architecture using COMSOL Multiphysics simulations. Device performance is influenced by the electron affinity (EA) and density of states (DOS) in BFO, with efficiency varying from 8.96% to 11.28% as these parameters change. Optimization of the photovoltaic parameters yields a maximum efficiency of ∼11.83%, a short-circuit current density of ∼10.12 mA cm⁻², an open-circuit voltage of ∼1.8 V, and a fill factor of ∼64.91%. The presented simulation framework provides reproducible insights into material and interface optimization, bridging numerical modeling with experimental trends. These findings offer practical guidance for designing high-performance PSCs and advancing next-generation photovoltaic devices.