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  4. Cd-113 Solid-State NMR at 21.1 T Reveals the Local Structure and Passivation Mechanism of Cadmium in Hybrid and All-Inorganic Halide Perovskites
 
research article

Cd-113 Solid-State NMR at 21.1 T Reveals the Local Structure and Passivation Mechanism of Cadmium in Hybrid and All-Inorganic Halide Perovskites

Kubicki, Dominik J.  
•
Prochowicz, Daniel
•
Hofstetter, Albert  
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September 11, 2020
Acs Energy Letters

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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Type
research article
DOI
10.1021/acsenergylett.0c01420
Web of Science ID

WOS:000571642600024

Author(s)
Kubicki, Dominik J.  
Prochowicz, Daniel
Hofstetter, Albert  
Walder, Brennan J.  
Emsley, Lyndon  
Date Issued

2020-09-11

Published in
Acs Energy Letters
Volume

5

Issue

9

Start page

2964

End page

2971

Subjects

Chemistry, Physical

•

Electrochemistry

•

Energy & Fuels

•

Nanoscience & Nanotechnology

•

Materials Science, Multidisciplinary

•

Chemistry

•

Electrochemistry

•

Energy & Fuels

•

Science & Technology - Other Topics

•

Materials Science

•

light-emitting-diodes

•

phase segregation

•

mechanochemical synthesis

•

highly efficient

•

chemical-shifts

•

iodide

•

performance

•

methylammonium

•

opportunities

•

nanocrystals

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LRM  
FunderGrant Number

FNS

200020_178860

Available on Infoscience
October 8, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/172300
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