Which Ion Dominates the Temperature and Pressure Response of Halide Perovskites and Elpasolites?

Loreta A. Muscarella; Huygen J. Jöbsis; Bettina Baumgartner; P. Tim Prins; D. Nicolette Maaskant; Andrei V. Petukhov; Dmitry Chernyshov; Charles J. McMonagle; Eline M. Hutter

doi:10.1021/acs.jpclett.3c02403

Which Ion Dominates the Temperature and Pressure Response of Halide Perovskites and Elpasolites?

Loreta A. Muscarella, Huygen J. Jöbsis, Bettina Baumgartner, P. Tim Prins, D. Nicolette Maaskant, Andrei V. Petukhov, Dmitry Chernyshov, Charles J. McMonagle, Eline M. Hutter

European Synchrotron Radiation Facility

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

Abstract

Halide perovskites and elpasolites are key for optoelectronic applications due to their exceptional performance and adaptability. However, understanding their crucial elastic properties for synthesis and device operation remains limited. We performed temperature- and pressure-dependent synchrotron-based powder X-ray diffraction at low pressures (ambient to 0.06 GPa) to investigate their elastic properties in their ambient-pressure crystal structure. We found common trends in bulk modulus and thermal expansivity, with an increased halide ionic radius (Cl to Br to I) resulting in greater softness, higher compressibility, and thermal expansivity in both materials. The A cation has a minor effect, and mixed-halide compositions show intermediate properties. Notably, thermal phase transitions in MAPbI3 and CsPbCl3 induced lattice softening and negative expansivity for specific crystal axes, even at temperatures far from the transition point. These results emphasize the significance of considering temperature-dependent elastic properties, which can significantly impact device stability and performance during manufacturing or temperature sweeps.

Original language	English
Pages (from-to)	9042-9051
Number of pages	10
Journal	The Journal of Physical Chemistry Letters
Volume	14
Issue number	40
DOIs	https://doi.org/10.1021/acs.jpclett.3c02403
Publication status	Published - 12 Oct 2023

Bibliographical note

Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.

Funding

E.M.H. thanks the Dutch Research Council for funding under Grant VI.Veni.192.034. L.A.M. acknowledges funding from the Dutch Research Council (NWO) under Grant OCENW.XS22.2.039. B.B. acknowledges funding by the Austrian Science Fund (FWF) under Project J4607-N. The authors gratefully acknowledge the European Synchrotron Radiation Facility (ESRF) for the provision of synchrotron radiation beamtime at Swiss-Norwegian beamline BM01 (Proposal MA5378) and Prof. Bert Weckhuysen (Utrecht University) for facilitating the supporting in situ XRD measurements. The authors acknowledge funding from the Advanced Research Center Chemical Building Blocks Consortium (ARC CBBC).

Funders	Funder number
Advanced Research Center Chemical Building Blocks Consortium
Australian Research Council
European Synchrotron Radiation Facility	MA5378
Austrian Science Fund
Nederlandse Organisatie voor Wetenschappelijk Onderzoek	OCENW.XS22.2.039, VI.Veni.192.034

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Cite this

@article{ce158c3cb05b49978386ddb0f9cb44f2,

title = "Which Ion Dominates the Temperature and Pressure Response of Halide Perovskites and Elpasolites?",

abstract = "Halide perovskites and elpasolites are key for optoelectronic applications due to their exceptional performance and adaptability. However, understanding their crucial elastic properties for synthesis and device operation remains limited. We performed temperature- and pressure-dependent synchrotron-based powder X-ray diffraction at low pressures (ambient to 0.06 GPa) to investigate their elastic properties in their ambient-pressure crystal structure. We found common trends in bulk modulus and thermal expansivity, with an increased halide ionic radius (Cl to Br to I) resulting in greater softness, higher compressibility, and thermal expansivity in both materials. The A cation has a minor effect, and mixed-halide compositions show intermediate properties. Notably, thermal phase transitions in MAPbI3 and CsPbCl3 induced lattice softening and negative expansivity for specific crystal axes, even at temperatures far from the transition point. These results emphasize the significance of considering temperature-dependent elastic properties, which can significantly impact device stability and performance during manufacturing or temperature sweeps.",

author = "Muscarella, {Loreta A.} and J{\"o}bsis, {Huygen J.} and Bettina Baumgartner and Prins, {P. Tim} and Maaskant, {D. Nicolette} and Petukhov, {Andrei V.} and Dmitry Chernyshov and McMonagle, {Charles J.} and Hutter, {Eline M.}",

note = "Publisher Copyright: {\textcopyright} 2023 The Authors. Published by American Chemical Society.",

year = "2023",

month = oct,

day = "12",

doi = "10.1021/acs.jpclett.3c02403",

language = "English",

volume = "14",

pages = "9042--9051",

journal = "The Journal of Physical Chemistry Letters",

issn = "1948-7185",