Publication date: 11th March 2026
Long-term operational stability in metal-halide perovskite optoelectronic devices is governed by coupled processes in both the bulk and at surfaces, where defect formation, ion migration, and environmental interactions dictate device degradation. Achieving durable stability therefore requires simultaneous control of bulk defect energetics and effective surface passivation. Within the bulk, mixed-halide I/Br perovskites suffer from intrinsic halide segregation driven by ion migration, severely limiting long-term stability. Recent molecular anion additive-based strategies have shown pronounced suppression of phase segregation and enhanced operational stability. However, the mechanisms underlying this stabilization, including the influence of additives on local structure, defect energetics, and ion transport, remain poorly understood. At the surface, amino-silane-treated perovskite solar cells have recently demonstrated exceptional environmental and operational stability.[1] Understanding the atomic-scale interactions between silane molecules and perovskite surfaces is essential for establishing clear insights into their role in defect passivation and the suppression of ion migration. Here, we employ density functional theory and ab initio molecular dynamics simulations to provide atomic-scale insights into perovskite stabilization. We elucidate the mechanisms of additive-induced bulk stabilization as well as silane-based surface passivation in 3D halide perovskites. Our results are consistent with experimental observations and offer a mechanistic understanding of perovskite stability at the atomic level.
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