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RESEARCH PRODUCT
Quantum chemical modelling of "green" luminescence in ABO $ \mathsf {_3}$ perovskites
Eugene A. KotominEugene A. KotominG. BorstelRoberts I. Eglitissubject
PhysicsCondensed matter physicsSolid-state physicsExcitonCharge (physics)ElectronCondensed Matter PhysicsPolaronElectronic Optical and Magnetic MaterialsCondensed Matter::Materials ScienceLinear combination of atomic orbitalsPhysics::Atomic and Molecular ClustersCondensed Matter::Strongly Correlated ElectronsLuminescencePerovskite (structure)description
The origin of the intrinsic excitonic (“green”) luminescence in ABO3 perovskites remains a hot topic over the last quarter of a century. We suggest as a theoretical interpretation for the “green” luminescence in these crystals, the recombination of electron and hole polarons forming a charge transfer vibronic exciton. In order to check quantitatively the proposed model, we performed quantum chemical calculations using the Intermediate Neglect of Differential Overlap (INDO) method combined with the periodic defect model. The luminescence energies calculated for four perovskite crystals are found to be in good agreement with experimental data.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-06-01 | The European Physical Journal B - Condensed Matter |