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

Garten, Lauren M.; Dwaraknath, Shyam; Walker, Julian; Mangum, John S.; Ndione, Paul F.; Park, Yoonsang; Beaton, Daniel A.; Gopalan, Venkatraman; Gorman, Brian P.; Schelhas, Laura T.; Toney, Michael F.; Trolier-McKinstry, Susan; Persson, Kristin A.; Ginley, David S.

doi:10.1002/adma.201800559

Title: Theory-Guided Synthesis of a Metastable Lead-Free Piezoelectric Polymorph

Journal Article · Thu May 10 00:00:00 EDT 2018 · Advanced Materials

DOI:https://doi.org/10.1002/adma.201800559· OSTI ID:1462358

^[1]; Dwaraknath, Shyam ^[2]; Walker, Julian ^[3]; Mangum, John S. ^[4]; Ndione, Paul F. ^[1]; Park, Yoonsang ^[3]; Beaton, Daniel A. ^[1]; Gopalan, Venkatraman ^[3]; Gorman, Brian P. ^[4]; Schelhas, Laura T. ^[5]; Toney, Michael F. ^[6]; Trolier-McKinstry, Susan ^[3]; Persson, Kristin A. ^[7]; Ginley, David S. ^[1]

National Renewable Energy Lab. (NREL), Golden, CO (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Pennsylvania State Univ., University Park, PA (United States). Dept. of Materials Science and Engineering. Materials Research Inst.
Colorado School of Mines, Golden, CO (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States). Applied Energy Programs
SLAC National Accelerator Lab., Menlo Park, CA (United States). Applied Energy Programs. Stanford Synchrotron Radiation Lightsource
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States); Pennsylvania State Univ., University Park, PA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC02-76SF00515; AC36-08GO28308; DMR 1420620; DE‐AC36‐08GO28308; DE‐AC02‐76SF00515; AC02-05CH11231

OSTI ID:: 1462358

Alternate ID(s):: OSTI ID: 1436813; OSTI ID: 1479418

Journal Information:: Advanced Materials, Vol. 30, Issue 25; ISSN 0935-9648

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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