Stability of Tin- versus Lead-Halide Perovskites: Ab Initio Molecular Dynamics Simulations of Perovskite/Water Interfaces
Waldemar Kaiser, Damiano Ricciarelli, Edoardo Mosconi, Asma A. Alothman, Francesco Ambrosio, Filippo De Angelis
Abstract
complexes which may protect the inner structure from degradation and explain their success as photocatalysts. We believe that the atomistic details of the mechanisms affecting THP (in-)stability may inspire new strategies to stabilize THPs.
Topics & Concepts
TinPerovskite (structure)HalideChemical physicsMolecular dynamicsAmorphous solidMaterials scienceIodideAb initioStructural stabilitySolvationDegradation (telecommunications)MoleculeNanotechnologyAb initio quantum chemistry methodsChemistryComputational chemistryInorganic chemistryCrystallographyComputer scienceOrganic chemistryStructural engineeringMetallurgyTelecommunicationsEngineeringPerovskite Materials and ApplicationsAdvanced Photocatalysis TechniquesElectronic and Structural Properties of Oxides