How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields
Mike Pols, Victor Brouwers, Sofı́a Calero, Shuxia Tao
Abstract
Machine-learned force fields are used to explain the effects that defect types and perovskite compositions have on the migration of point defects in inorganic halide perovskites.
Topics & Concepts
HalidePerovskite (structure)Crystallographic defectMaterials scienceChemical physicsNanotechnologyChemistryCondensed matter physicsPhysicsInorganic chemistryCrystallographyPerovskite Materials and ApplicationsMachine Learning in Materials ScienceElectronic and Structural Properties of Oxides