Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites

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

Research output: Contribution to journalArticlepeer-review

74 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 languageEnglish
Pages (from-to)1460-1465
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume7
Issue number8
DOIs
StatePublished - 21 Apr 2016
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2016 American Chemical Society.

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