Fig. 2: Exploration of candidate degradation mechanisms in mixed Pb-Sn perovskite.
From: The dynamic adsorption affinity of ligands is a surrogate for the passivation of surface defects
Schematic diagrams of ab initio molecular dynamics (AIMD) simulation for MA0.25FA0.75Pb0.5Sn0.5I3 (001) surface a exposure to oxygen conditions, b exposure to moisture conditions, and c exposure to both oxygen and moisture conditions at room temperature (300 K) and film formation temperature (400 K). d Molecular structures of FA+/MA+ and FA/MA. N atoms, green color; C atoms, brown color; H atoms, light pink color.
