Halide-driven formation of lead halide perovskites: insight from <i>ab initio</i> molecular dynamics simulations
Waldemar Kaiser, Edoardo Mosconi, Asma A. Alothman, Daniele Meggiolaro, Alessio Gagliardi, Filippo De Angelis
Abstract
Crystallization of MAPbI<sub>3</sub> is driven by halide chemistry: MAI iodine attacks lead ions and causes subsequent breaking of PbI<sub>2</sub>.
Topics & Concepts
HalideAb initioChemical physicsAb initio quantum chemistry methodsCrystallizationIonLead (geology)Molecular dynamicsChemistryComputational chemistryMaterials scienceInorganic chemistryMoleculeOrganic chemistryGeomorphologyGeologyPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyOptical properties and cooling technologies in crystalline materials