Journal
ACS ENERGY LETTERS
Volume 5, Issue 9, Pages 2964-2971Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsenergylett.0c01420
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Funding
- Swiss National Science Foundation [200020_178860]
- Swiss National Science Foundation (SNF) [200020_178860] Funding Source: Swiss National Science Foundation (SNF)
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Cadmium doping has recently emerged as an efficacious strategy for defect suppression and band gap tuning in hybrid as well as all-inorganic halide perovskites. However, the cadmium speciation in these materials is unknown. Here, we use high-field cadmium-113 NMR spectroscopy in conjunction with chemical shift calculations by fully relativistic density functional theory to establish the phase composition of cadmium-doped lead halide perovskites. We find that cadmium does not incorporate into the 3D perovskite lattice of MA- and FA-based lead halide perovskites (MAPbI(3) and the gold-standard triple cation mixedhalide composition). Instead, it forms separate, cadmium-rich nonperovskite phases for as little as 1 mol % Cd2+ doping. Conversely, we find that cadmium can incorporate into the 3D perovskite lattice of CsPbBr 3 via homovalent Pb2+ substitution up to around 10 mol %. Our results thus reveal the atomic-level mechanism of this recently developed defect passivation strategy.
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