Energy vs Charge Transfer in Manganese-Doped Lead Halide Perovskites.

ABSTRACT: 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 lum

SUBMITTER: Ricciarelli D 

PROVIDER: S-EPMC8763376 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature