Electronic Properties and Carrier Trapping in Bi and Mn Co-doped CsPbCl<sub>3</sub> Perovskite
Damiano Ricciarelli, Edoardo Mosconi, Boualem Merabet, Olivia Bizzarri, Filippo De Angelis
Abstract
perovskite energy levels and their involvement in carrier trapping, we report state-of-the-art hybrid density functional theory calculations, including spin-orbit coupling. We show that co-doping the perovskite with Bi and Mn delivers essentially the sum of the electronic properties of the single dopants, with no significant interaction or the preferential mutual location of them. Furthermore, we identify the structural features and energetics of transitions of electrons trapped at Bi and holes trapped at Mn dopant ions, respectively, and discuss their possible role in determining the optical properties of the co-doped perovskite.
Topics & Concepts
Perovskite (structure)DopantDopingMaterials scienceHalideTrappingBand gapDensity functional theoryLuminescenceElectronChemical physicsOptoelectronicsCondensed matter physicsChemistryInorganic chemistryCrystallographyComputational chemistryPhysicsBiologyQuantum mechanicsEcologyPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyChalcogenide Semiconductor Thin Films