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113Cd Solid-State NMR at 21.1 T Reveals the Local Structure and Passivation Mechanism of Cadmium in Hybrid and All-Inorganic Halide Perovskites
ACS Energy Letters ( IF 19.3 ) Pub Date : 2020-08-21 , DOI: 10.1021/acsenergylett.0c01420
Dominik J. Kubicki 1 , Daniel Prochowicz 2 , Albert Hofstetter 1 , Brennan J. Walder 1 , Lyndon Emsley 1
Affiliation  

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 (MAPbI3 and the gold-standard triple cation mixed-halide 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 CsPbBr3 via homovalent Pb2+ substitution up to around 10 mol %. Our results thus reveal the atomic-level mechanism of this recently developed defect passivation strategy.

中文翻译:

在21.1 T处的113 Cd固态NMR显示了杂化和全无机卤化物钙钛矿中镉的局部结构和钝化机理。

镉掺杂最近已成为一种有效的策略,可用于杂化及全无机卤化物钙钛矿中的缺陷抑制和带隙调整。但是,这些材料中的镉形态未知。在这里,我们使用高场镉-113 NMR光谱结合化学位移计算,通过完全相对论密度泛函理论来建立掺镉卤化铅钙钛矿的相组成。我们发现,镉不会掺入MA和FA基卤化铅钙钛矿(MAPbI 3和金标准三阳离子混合卤化物组成)的3D钙钛矿晶格中。相反,它会形成低至1 mol%Cd 2+的单独的富镉非钙钛矿相。掺杂。相反地​​,我们发现镉可以通过高达10 mol%的同价Pb 2+取代而掺入CsPbBr 3的3D钙钛矿晶格中。因此,我们的结果揭示了这种最近开发的缺陷钝化策略的原子级机制。
更新日期:2020-09-11
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