Lattice Compression Increases the Activation Barrier for Phase Segregation in Mixed-Halide Perovskites
Loreta A. Muscarella, Eline M. Hutter, Francesca Wittmann, Young Won Woo, Young‐Kwang Jung, Lucie McGovern, Jan Versluis, Aron Walsh, Huib J. Bakker, Bruno Ehrler
Abstract
reduce by 2 orders of magnitude on increasing the pressure to 0.3 GPa. We explain this reduction from a compression-induced increase of the activation energy for halide migration, which is supported by first-principle calculations. A similar mechanism occurs when the unit cell volume is reduced by incorporating a smaller cation. These findings reveal that stability with respect to halide segregation can be achieved either physically through compressive stress or chemically through compositional engineering.
Topics & Concepts
HalideMaterials scienceActivation barrierLattice (music)Chemical physicsChemical engineeringChemistryInorganic chemistryPhysicsDensity functional theoryComputational chemistryEngineeringAcousticsPerovskite Materials and ApplicationsElectronic and Structural Properties of OxidesMagnetic and transport properties of perovskites and related materials