Atomistic mechanisms of guanidinium chloride passivation for suppressing ion migration and environmental degradation in MAPbI 3 and FAPbI 3 perovskites
Abstract
oxidation, producing reactive oxygen species and volatile degradation products. In contrast, GA passivation weakens water adsorption, suppresses proton transfer, and eliminates superoxide-induced trap states. Defect formation analysis confirms significant increases in vacancy formation energies for both A-site and halide defects after GACl treatment. These findings provide a comprehensive atomistic understanding of how GACl passivation simultaneously inhibits ion migration, moisture infiltration, and photooxidation, offering practical design principles for stabilizing high-performance perovskite solar cells.
Fields of Study & Subjects
Perovskite Materials and Applications
Thermal Expansion and Ionic Conductivity
Machine Learning in Materials Science
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 27
- Pages
- 16636–16650
- Publication date
- 1 January 2026
- Language
- EN