Defect formation and healing at grain boundaries in lead-halide perovskites
Waldemar Kaiser, Kashif Hussain, Ajay Singh, Asma A. Alothman, Daniele Meggiolaro, Alessio Gagliardi, Edoardo Mosconi, Filippo De Angelis
Abstract
First-principles simulations reveal the competition of defect formation and healing at grain boundaries in lead-halide perovskites. Fast halide migration at GBs mediates structural healing, but also gives rise to enhanced Frenkel defect formation.
Topics & Concepts
HalideGrain boundaryPerovskite (structure)Lead (geology)Materials scienceMetallurgyChemistryCrystallographyMicrostructureGeologyInorganic chemistryGeomorphologyPerovskite Materials and ApplicationsAdvancements in Solid Oxide Fuel CellsSolid-state spectroscopy and crystallography