The study aims to investigate how bonding network configurations influence halogen ion migration in perovskites.
Analyzed bonding networks in lead-free double perovskites
Examined the role of antibonding hybridization
Utilized alignment metrics to evaluate ion migration
Identified key factors influencing ion migration
Observed significant effects of bonding configuration on halide migration
Demonstrated potential for optimizing lead-free perovskites through orbital-level engineering
Abstract
Ion migration is a continuous process of chemical bond reconfiguration, wherein antibonding hybridization and alignment serve as precise descriptors governing halide ion migration.