Factors Influencing the Mechanical Properties of Formamidinium Lead Halides and Related Hybrid Perovskites

Shijing Sun; Furkan H. Isikgor; Zeyu Deng; Fengxia Wei; Gregor Kieslich; Paul D. Bristowe; Jianyong Ouyang; Anthony K. Cheetham

doi:10.1002/cssc.201700991

Factors Influencing the Mechanical Properties of Formamidinium Lead Halides and Related Hybrid Perovskites

Shijing Sun, Furkan H. Isikgor, Zeyu Deng, Fengxia Wei, Gregor Kieslich, Paul D. Bristowe, Jianyong Ouyang, Anthony K. Cheetham^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

88 Scopus citations

Abstract

The mechanical properties of formamidinium lead halide perovskites (FAPbX₃, X=Br or I) grown by inverse-temperature crystallization have been studied by nanoindentation. The measured Young's moduli (9.7–12.3 GPa) and hardnesses (0.36–0.45 GPa) indicate good mechanical flexibility and ductility. The effects of hydrogen bonding were evaluated by performing ab initio molecular dynamics on both formamidinium and methylammonium perovskites and calculating radial distribution functions. The structural and chemical factors influencing these properties are discussed by comparison with corresponding values in the literature for other hybrid perovskites, including double perovskites. Our results reveal that bonding in the inorganic framework and hydrogen bonding play important roles in determining elastic stiffness. The influence of the organic cation becomes more important for structures at the limit of their perovskite stability, indicated by high tolerance factors.

Original language	English (US)
Pages (from-to)	3740-3745
Number of pages	6
Journal	CHEMSUSCHEM
Volume	10
Issue number	19
DOIs	https://doi.org/10.1002/cssc.201700991
State	Published - Oct 9 2017

Keywords

hybrid perovskites
lead halides
mechanical properties
nanoindentation
photovoltaics

ASJC Scopus subject areas

Environmental Chemistry
General Chemical Engineering
General Materials Science
General Energy

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10.1002/cssc.201700991

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title = "Factors Influencing the Mechanical Properties of Formamidinium Lead Halides and Related Hybrid Perovskites",

abstract = "The mechanical properties of formamidinium lead halide perovskites (FAPbX3, X=Br or I) grown by inverse-temperature crystallization have been studied by nanoindentation. The measured Young's moduli (9.7–12.3 GPa) and hardnesses (0.36–0.45 GPa) indicate good mechanical flexibility and ductility. The effects of hydrogen bonding were evaluated by performing ab initio molecular dynamics on both formamidinium and methylammonium perovskites and calculating radial distribution functions. The structural and chemical factors influencing these properties are discussed by comparison with corresponding values in the literature for other hybrid perovskites, including double perovskites. Our results reveal that bonding in the inorganic framework and hydrogen bonding play important roles in determining elastic stiffness. The influence of the organic cation becomes more important for structures at the limit of their perovskite stability, indicated by high tolerance factors.",

keywords = "hybrid perovskites, lead halides, mechanical properties, nanoindentation, photovoltaics",

author = "Shijing Sun and Isikgor, {Furkan H.} and Zeyu Deng and Fengxia Wei and Gregor Kieslich and Bristowe, {Paul D.} and Jianyong Ouyang and Cheetham, {Anthony K.}",

note = "Funding Information: S.S. and A.K.C. thank the Ras Al Khaimah Center for Advanced Materials for financial support. J.O. and F.H.I. acknowledge the support of the Ministry of Education (R-284-000-147-112) and National University of Singapore. S.S. and Z.D. thank the Cambridge Overseas Trust and the China Scholarship Council. F.W. is a holder of an A*STAR international fellowship granted by the Agency for Science, Technology and Research, Singapore. The calculations were performed at the Cambridge HPCS and the U.K. National Supercomputing Service, ARCHER. Access to the latter was obtained through the UKCP consortium and funded by EPSRC under Grant No. EP/K014560/1 (DOI: 10.17863/CAM.10947 to the open access computational data). Publisher Copyright: {\textcopyright} 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim",

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doi = "10.1002/cssc.201700991",

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AU - Sun, Shijing

AU - Isikgor, Furkan H.

AU - Deng, Zeyu

AU - Wei, Fengxia

AU - Kieslich, Gregor

AU - Bristowe, Paul D.

AU - Ouyang, Jianyong

AU - Cheetham, Anthony K.

N1 - Funding Information: S.S. and A.K.C. thank the Ras Al Khaimah Center for Advanced Materials for financial support. J.O. and F.H.I. acknowledge the support of the Ministry of Education (R-284-000-147-112) and National University of Singapore. S.S. and Z.D. thank the Cambridge Overseas Trust and the China Scholarship Council. F.W. is a holder of an A*STAR international fellowship granted by the Agency for Science, Technology and Research, Singapore. The calculations were performed at the Cambridge HPCS and the U.K. National Supercomputing Service, ARCHER. Access to the latter was obtained through the UKCP consortium and funded by EPSRC under Grant No. EP/K014560/1 (DOI: 10.17863/CAM.10947 to the open access computational data). Publisher Copyright: © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

PY - 2017/10/9

Y1 - 2017/10/9

N2 - The mechanical properties of formamidinium lead halide perovskites (FAPbX3, X=Br or I) grown by inverse-temperature crystallization have been studied by nanoindentation. The measured Young's moduli (9.7–12.3 GPa) and hardnesses (0.36–0.45 GPa) indicate good mechanical flexibility and ductility. The effects of hydrogen bonding were evaluated by performing ab initio molecular dynamics on both formamidinium and methylammonium perovskites and calculating radial distribution functions. The structural and chemical factors influencing these properties are discussed by comparison with corresponding values in the literature for other hybrid perovskites, including double perovskites. Our results reveal that bonding in the inorganic framework and hydrogen bonding play important roles in determining elastic stiffness. The influence of the organic cation becomes more important for structures at the limit of their perovskite stability, indicated by high tolerance factors.

AB - The mechanical properties of formamidinium lead halide perovskites (FAPbX3, X=Br or I) grown by inverse-temperature crystallization have been studied by nanoindentation. The measured Young's moduli (9.7–12.3 GPa) and hardnesses (0.36–0.45 GPa) indicate good mechanical flexibility and ductility. The effects of hydrogen bonding were evaluated by performing ab initio molecular dynamics on both formamidinium and methylammonium perovskites and calculating radial distribution functions. The structural and chemical factors influencing these properties are discussed by comparison with corresponding values in the literature for other hybrid perovskites, including double perovskites. Our results reveal that bonding in the inorganic framework and hydrogen bonding play important roles in determining elastic stiffness. The influence of the organic cation becomes more important for structures at the limit of their perovskite stability, indicated by high tolerance factors.

KW - hybrid perovskites

KW - lead halides

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KW - nanoindentation

KW - photovoltaics

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SN - 1864-5631

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EP - 3745

JO - CHEMSUSCHEM

JF - CHEMSUSCHEM

IS - 19

ER -

Factors Influencing the Mechanical Properties of Formamidinium Lead Halides and Related Hybrid Perovskites

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Keywords

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