Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites

Shi Liu; Fan Zheng; Ilya Grinberg; Andrew M. Rappe

doi:10.1021/acs.jpclett.6b00527

Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites

Shi Liu
, Fan Zheng
, Ilya Grinberg
, Andrew M. Rappe

Carnegie Institution of Washington
University of Pennsylvania School of Arts and Sciences

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

103 Scopus citations

Abstract

Piezoelectrics play a critical role in various applications. The permanent dipole associated with the molecular cations in organometal halide perovskites (OMHPs) may lead to spontaneous polarization and thus piezoelectricity. Here we explore the piezoelectric properties of OMHPs with density functional theory. We find that the piezoelectric coefficient depends sensitively on the molecular ordering and that the experimentally observed light-enhanced piezoelectricity is likely due to a nonpolar to polar structural transition. By comparing OMHPs with different atomic substitutions in the ABX₃ architecture, we find that the displacement of the B-site cation contributes to nearly all of the piezoelectric response and that the competition between A-X hydrogen bond and B-X metal-halide bond in OMHPs controls the piezoelectric properties. These results highlight the potential of the OMHP architecture for designing new functional photoferroelectrics and photopiezoelectrics.

Original language	English
Pages (from-to)	1460-1465
Number of pages	6
Journal	Journal of Physical Chemistry Letters
Volume	7
Issue number	8
DOIs	https://doi.org/10.1021/acs.jpclett.6b00527
State	Published - 21 Apr 2016
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2016 American Chemical Society.

Funding

S.L. is supported by the Carnegie Insitution for Science and also acknowledges support from the National Science Foundation under grant CBET-1159736. F.Z. acknowledges the support of the Office of Naval Research, under grant N00014-14-1-0761. I.G. acknowledges the support of the Office of Naval Research, under grant N00014-12-1-1033. A.M.R. acknowledges the support of the Department of Energy Office of Basic Energy Sciences, under grant DE-FG02-07ER46431. All authors thank the National Energy Research Scientific Computing Center of the Department of Energy and the High-Performance Computing Modernization Office of the Department of Defense.

Funders	Funder number
High-Performance Computing Modernization Office of the Department of Defense
National Science Foundation	CBET-1159736
Office of Naval Research	N00014-14-1-0761, N00014-12-1-1033
U.S. Department of Energy
Basic Energy Sciences	DE-FG02-07ER46431
Carnegie Institution for Science
National Energy Research Scientific Computing Center

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10.1021/acs.jpclett.6b00527

Cite this

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abstract = "Piezoelectrics play a critical role in various applications. The permanent dipole associated with the molecular cations in organometal halide perovskites (OMHPs) may lead to spontaneous polarization and thus piezoelectricity. Here we explore the piezoelectric properties of OMHPs with density functional theory. We find that the piezoelectric coefficient depends sensitively on the molecular ordering and that the experimentally observed light-enhanced piezoelectricity is likely due to a nonpolar to polar structural transition. By comparing OMHPs with different atomic substitutions in the ABX3 architecture, we find that the displacement of the B-site cation contributes to nearly all of the piezoelectric response and that the competition between A-X hydrogen bond and B-X metal-halide bond in OMHPs controls the piezoelectric properties. These results highlight the potential of the OMHP architecture for designing new functional photoferroelectrics and photopiezoelectrics.",

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AB - Piezoelectrics play a critical role in various applications. The permanent dipole associated with the molecular cations in organometal halide perovskites (OMHPs) may lead to spontaneous polarization and thus piezoelectricity. Here we explore the piezoelectric properties of OMHPs with density functional theory. We find that the piezoelectric coefficient depends sensitively on the molecular ordering and that the experimentally observed light-enhanced piezoelectricity is likely due to a nonpolar to polar structural transition. By comparing OMHPs with different atomic substitutions in the ABX3 architecture, we find that the displacement of the B-site cation contributes to nearly all of the piezoelectric response and that the competition between A-X hydrogen bond and B-X metal-halide bond in OMHPs controls the piezoelectric properties. These results highlight the potential of the OMHP architecture for designing new functional photoferroelectrics and photopiezoelectrics.

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Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites

Abstract

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