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Mn-doped lead halide perovskites exhibit long-lived dopant luminescence and enhanced host excitonic quantum yield. The contention between energy and charge transfer in sensitizing dopant luminescence in Mn-doped perovskites is investigated by state-of-the-art DFT calculations on APbX3 perovskites (X = Cl, Br, and I). We quantitatively simulate the electronic structure of Mn-doped perovskites in various charge and spin states, providing a structural/mechanistic analysis of Mn sensitization as a function of the perovskite composition. Our analysis supports both energy- and charge-transfer mechanisms, with the latter probably preferred in Mn:CsPbCl3 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 …
American Chemical Society
Publication date: 
23 Apr 2021

Damiano Ricciarelli, Daniele Meggiolaro, Paola Belanzoni, Asma A Alothman, Edoardo Mosconi, Filippo De Angelis

Biblio References: 
Volume: 6 Issue: 5 Pages: 1869-1878
ACS energy letters