Theory‐Guided Synthesis of a Metastable Lead‐Free Piezoelectric Polymorph

Date Published
05/2018
Publication Type
Journal Article
Authors
DOI
10.1002/adma.201800559
Abstract

Many technologically critical materials are metastable under ambient conditions, yet the understanding of how to rationally design and guide the synthesis of these materials is limited. This work presents an integrated approach that targets a metastable lead‐free piezoelectric polymorph of SrHfO3. First‐principles calculations predict that the previous experimentally unrealized, metastable P4mm phase of SrHfO3 should exhibit a direct piezoelectric response (d33) of 36.9 pC N−1 (compared to d33 = 0 for the ground state). Combining computationally optimized substrate selection and synthesis conditions lead to the epitaxial stabilization of the polar P4mm phase of SrHfO3 on SrTiO3. The films are structurally consistent with the theory predictions. A ferroelectric‐induced large signal effective converse piezoelectric response of 5.2 pm V−1 for a 35 nm film is observed, indicating the ability to predict and target multifunctionality. This illustrates a coupled theory‐experimental approach to the discovery and realization of new multifunctional polymorphs.

Journal
Advanced Materials
Volume
30
Year of Publication
2018
Issue
25
Pagination
1800559
ISSN Number
0935-9648
Short Title
Adv. Mater.
Refereed Designation
Refereed
Organizations
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