Optical, Electrical, Thermal, Stress, and Energy Yield Simulations Enhance the Performance and Stability of Perovskite Photovoltaics

Abstract

Abstract Device simulations have become indispensable tools for advancing the performance and deepening the understanding of perovskite solar cells (PSCs). These simulations enable a systematic exploration of light management strategies, charge transport mechanisms, and device architecture optimization. This review comprehensively highlights the critical role of modeling in the development of PSCs, with a focus on five key domains: optical management (light absorption, reflection, and scattering), electrical processes (carrier dynamics, defect passivation, and interface engineering), thermal effects (heat generation and dissipation), mechanical stress (structural stability and degradation mechanisms), and energy yield (real‐world output power, performance improvement, and device degradation). The integration of multiphysics simulations to address complex device challenges and to accelerate the development of high‐efficiency and stable PSCs is also discussed. Key achievements in tandem architecture optimization, interface engineering, and insights into device degradation pathways under real‐world operating conditions are thoroughly summarized. Finally, remaining challenges, such as modeling non‐idealities, the scalability of simulation approaches, and experimental validation, are identified, and offer an outlook on future directions in multiphysics modeling. By bridging theoretical and experimental perspectives, this review emphasizes the transformative potential of simulations in enabling higher performance, enhanced stability, and broader application of perovskite photovoltaics (PV) in sustainable energy systems.