Multiple B-site doping suppresses ion migration in halide perovskites.

ABSTRACT: Lead halide perovskites hold great promise for photovoltaics and optoelectronics, yet ion migration continues to challenge their long-term stability. Here, combining first-principles calculations and machine learning molecular dynamics, we unravel the interplay between perovskite octahedral lattice dynamics and energy barrier associated with ion migration. Our results show that B-site substitution, particularly with alkaline-earth and lanthanide elements, notably strengthens lattice interactions, restrains octahedral oscillation, and increases iodine-migration barriers, outperforming the commonly used A-site and X-site substitutions and interstitial doping. Moreover, the enhanced barrier aligns with the geometric factor of μτ (tolerance-octahedral product), underlining the superior effecti

SUBMITTER: Liang Y 

PROVIDER: S-EPMC11908468 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature