Mixed-anion mixed-cation perovskite (FAPbI<sub>3</sub>)<sub>0.875</sub>(MAPbBr<sub>3</sub>)<sub>0.125</sub>: an <i>ab initio</i> molecular dynamics study
Eduardo Menéndez‐Proupin, Shivani Grover, Ana L. Montero‐Alejo, Scott D. Midgley, Keith T. Butler, Ricardo Grau‐Crespo
Abstract
An atomic scale model of (FAPbI 3 ) 0.875 (MAPbBr 3 ) 0.125 perovskite, used in highly efficient solar cells, is developed. Extensive molecular dynamics simulation provides electronic and dynamical properties.
Topics & Concepts
IonAb initioPerovskite (structure)Ab initio quantum chemistry methodsMolecular dynamicsMaterials scienceChemical physicsPhysicsCrystallographyPhysical chemistryChemistryComputational chemistryMoleculeQuantum mechanicsPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyThermal Expansion and Ionic Conductivity