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  4. Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI3
 
research article

Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI3

Mishra, Aditya  
•
Kubicki, Dominik J.  
•
Boziki, Ariadni  
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August 12, 2022
Acs Energy Letters

CsPbI3 is a promising material for optoelectronics owing to its thermal robustness and favorable bandgap. However, its fabrication is challenging because its photoactive phase is thermodynamically unstable at room temperature. Adding dimethylammonium (DMA) alleviates this instability and is currently understood to result in the formation of DMA(x)Cs(1-x)PbI(3) perovskite solid solutions. Here, we use NMR of the Cs-133 and C-13 local structural probes to show that these solid solutions are not thermodynamically stable, and their synthesis under thermodynamic control leads to a segregated mixture of yellow one-dimensional DMAPbI(3) phase and delta-CsPbI3. We show that mixed-cation DMA(x)Cs(1-x)PbI(3) perovskite phases only form when they are kinetically trapped by rapid antisolvent-induced crystallization. We explore the energetics of DMA incorporation into CsPbI3 using first-principles calculations and molecular dynamics simulations and find that this process is energetically unfavorable. Our results provide a complete atomic-level picture of the mechanism of DMA-induced stabilization of the black perovskite phase of CsPbI3 and shed new light on this deceptively simple material.

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Type
research article
DOI
10.1021/acsenergylett.2c00877
Web of Science ID

WOS:000893629800001

Author(s)
Mishra, Aditya  
Kubicki, Dominik J.  
Boziki, Ariadni  
Chavan, Rohit D.
Dankl, Mathias  
Mladenovic, Marko  
Prochowicz, Daniel
Grey, Clare P.
Rothlisberger, Ursula  
Emsley, Lyndon  
Date Issued

2022-08-12

Publisher

AMER CHEMICAL SOC

Published in
Acs Energy Letters
Volume

7

Issue

8

Start page

2745

End page

2752

Subjects

Chemistry, Physical

•

Electrochemistry

•

Energy & Fuels

•

Nanoscience & Nanotechnology

•

Materials Science, Multidisciplinary

•

Chemistry

•

Electrochemistry

•

Energy & Fuels

•

Science & Technology - Other Topics

•

Materials Science

•

perovskite solar-cells

•

inorganic perovskite

•

halide perovskites

•

tolerance factor

•

alpha-cspbi3

•

efficiency

•

cesium

•

stabilization

•

performance

•

design

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LRM  
LCBC  
Available on Infoscience
January 2, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/193566
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