The Dynamic Adsorption Affinity of Ligands Is a Surrogate for the Passivation of Surface Defects
Published in Nature Communications 2024, 15 (1), 2035, 2024
Ab initio molecular dynamics simulations uncover a reversible hydrogen-vacancy degradation mechanism at perovskite surfaces and reveal that dynamic adsorption affinity—rather than static binding energy—is the key predictor of passivation efficacy, guiding design of targeted ligands for enhanced photovoltaic stability.
Recommended citation: Xu, J.; Maxwell, A.; Song, Z.; Bati, A. S. R.; Chen, H.; Li, C.; Park, S. M.; Yan, Y.; Chen, B.*; Sargent, E. H.* The Dynamic Adsorption Affinity of Ligands Is a Surrogate for the Passivation of Surface Defects. Nature Communications 2024, 15 (1), 2035.
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