ACS Energy Letters · 2021 · 87 citations · 75 references
Natural SciencesMaterials SciencePhysicsInorganic ChemistryMaterials ChemistryMaterials PhysicsAb Initio MethodsCrystal ChemistryElectronic Band StructurePerovskite MaterialsElectronic Structure AnalysisElectronic Structure SimulationEnergy TransferHalide PerovskitesOrganic-inorganic Hybrid PerovskitesPerovskite Light-emitting MaterialsPerovskite Luminescent MaterialsPerovskite Semiconductors
due to small energy barriers and avoidance of spin and orbital restrictions. An essential factor determining the dopant luminescence quantum yield in the case of charge transfer is the energetics of intermediate oxidized species, while bandgap resonance can well explain energy transfer. Both aspects are mediated by perovskite host band edge energetics, which is tuned in turn by the nature of the halide X.
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G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends et al. · Journal of Computational Chemistry · 2001 · 10K citations
Natural Sciences, Chemistry, Physics +17