Theoretical insights into recombination mechanisms and design optimization of BaZrS₃ chalcogenide perovskite solar cells

In this study, we investigate an optimized design of ZnO/BaZrS₃/BaZr_1−0.95Ti_0.05S₃ chalcogenide perovskites solar cells using a theoretical model that considers different recombination mechanisms effect in terms of bulk recombination, interface recombination and tunneling enhanced recombination. The influence of thickness and doping of both window and absorber layers, as well as the absorber band gap, was investigated using the proposed model. The model was validated through numerical simulations, showing a good agreement. The proposed model is utilized as the fitness criterion within the MOPSO framework to optimize the solar cell performance. The optimized design achieved an efficiency of 12.26%, outperforming the conventional design with an efficiency of 8.66%. This significant improvement underscores the effectiveness of tuning band alignment at the interface and also to the global design optimization strategy in enhancing the performance of chalcogenide perovskite solar cells.