Discovery of temperature-induced stability reversal in perovskites using high-throughput robotic learning

Yicheng Zhao (), Jiyun Zhang, Zhengwei Xu, Shijing Sun, Stefan Langner, Noor Titan Putri Hartono, Thomas Heumueller, Yi Hou, Jack Elia, Ning Li, Gebhard J. Matt, Xiaoyan Du, Wei Meng, Andres Osvet, Kaicheng Zhang, Tobias Stubhan, Yexin Feng (), Jens Hauch, Edward H. Sargent, Tonio Buonassisi and Christoph J. Brabec ()
Additional contact information
Yicheng Zhao: Helmholtz-Institute Erlangen-Nürnberg (HI-ERN)
Jiyun Zhang: Helmholtz-Institute Erlangen-Nürnberg (HI-ERN)
Zhengwei Xu: Hunan University
Shijing Sun: Photovaltaic Research Laboratory, Massachusetts Institute of Technology
Stefan Langner: Helmholtz-Institute Erlangen-Nürnberg (HI-ERN)
Noor Titan Putri Hartono: Photovaltaic Research Laboratory, Massachusetts Institute of Technology
Thomas Heumueller: Helmholtz-Institute Erlangen-Nürnberg (HI-ERN)
Yi Hou: University of Toronto
Jack Elia: Friedrich‐Alexander‐Universität Erlangen‐Nürnberg
Ning Li: Helmholtz-Institute Erlangen-Nürnberg (HI-ERN)
Gebhard J. Matt: Friedrich‐Alexander‐Universität Erlangen‐Nürnberg
Xiaoyan Du: Helmholtz-Institute Erlangen-Nürnberg (HI-ERN)
Wei Meng: Friedrich‐Alexander‐Universität Erlangen‐Nürnberg
Andres Osvet: Friedrich‐Alexander‐Universität Erlangen‐Nürnberg
Kaicheng Zhang: Friedrich‐Alexander‐Universität Erlangen‐Nürnberg
Tobias Stubhan: Helmholtz-Institute Erlangen-Nürnberg (HI-ERN)
Yexin Feng: Hunan University
Jens Hauch: Helmholtz-Institute Erlangen-Nürnberg (HI-ERN)
Edward H. Sargent: University of Toronto
Tonio Buonassisi: Photovaltaic Research Laboratory, Massachusetts Institute of Technology
Christoph J. Brabec: Helmholtz-Institute Erlangen-Nürnberg (HI-ERN)

Nature Communications, 2021, vol. 12, issue 1, 1-9

Abstract: Abstract Stability of perovskite-based photovoltaics remains a topic requiring further attention. Cation engineering influences perovskite stability, with the present-day understanding of the impact of cations based on accelerated ageing tests at higher-than-operating temperatures (e.g. 140°C). By coupling high-throughput experimentation with machine learning, we discover a weak correlation between high/low-temperature stability with a stability-reversal behavior. At high ageing temperatures, increasing organic cation (e.g. methylammonium) or decreasing inorganic cation (e.g. cesium) in multi-cation perovskites has detrimental impact on photo/thermal-stability; but below 100°C, the impact is reversed. The underlying mechanism is revealed by calculating the kinetic activation energy in perovskite decomposition. We further identify that incorporating at least 10 mol.% MA and up to 5 mol.% Cs/Rb to maximize the device stability at device-operating temperature (

Date: 2021
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DOI: 10.1038/s41467-021-22472-x

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