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

doi:https://doi.org/10.1002/adma.201800559

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

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 SrHfO ₃. First-principles calculations predict that the previous experimentally unrealized, metastable P4mm phase of SrHfO ₃ should exhibit a direct piezoelectric response (d ₃₃) of 36.9 pC N ^-1(compared to d ₃₃= 0 for the ground state). Combining computationally optimized substrate selection and synthesis conditions lead to the epitaxial stabilization of the polar P4mm phase of SrHfO ₃ on SrTiO ₃. 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.

Authors:

^[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

Publication Date:: 2018-05-10

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

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

OSTI Identifier:: 1462358

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

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

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Advanced Materials

Additional Journal Information:: Journal Volume: 30; Journal Issue: 25; Journal ID: ISSN 0935-9648

Publisher:: Wiley

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; lead-free piezoelectrics; metastability; theory-guided synthesis

Citation Formats


                    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., and Ginley, David S. Theory-Guided Synthesis of a Metastable Lead-Free Piezoelectric Polymorph.  United States: N. p., 2018. 
        Web.  doi:10.1002/adma.201800559.

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                    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. Theory-Guided Synthesis of a Metastable Lead-Free Piezoelectric Polymorph.  United States.  https://doi.org/10.1002/adma.201800559

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                    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., and Ginley, David S. Thu .  
        "Theory-Guided Synthesis of a Metastable Lead-Free Piezoelectric Polymorph".  United States.  https://doi.org/10.1002/adma.201800559.  https://www.osti.gov/servlets/purl/1462358.

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@article{osti_1462358,

  title        = {Theory-Guided Synthesis of a Metastable Lead-Free Piezoelectric Polymorph},

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

  abstractNote = {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.},

  doi          = {10.1002/adma.201800559},

  url          = {https://www.osti.gov/biblio/1462358},
  journal      = {Advanced Materials},

  issn         = {0935-9648},

  number       = 25,

  volume       = 30,

  place        = {United States},

  year         = {2018},

  month        = {5}

}

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Works referencing / citing this record:

Exploring new approaches towards the formability of mixed-ion perovskites by DFT and machine learning
journal, January 2019

Park, Heesoo; Mall, Raghvendra; Alharbi, Fahhad H.
Physical Chemistry Chemical Physics, Vol. 21, Issue 3
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Title: Theory-Guided Synthesis of a Metastable Lead-Free Piezoelectric Polymorph

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Lead-free piezoceramics journal, October 2004

A review of focused ion beam milling techniques for TEM specimen preparation journal, June 1999

Thickness dependence of piezoelectric property of ultrathin BiFeO3 films journal, June 2012

Projector augmented-wave method journal, December 1994

Computational predictions of energy materials using density functional theory journal, January 2016

High-temperature phase transitions in SrHfO 3 : A Raman scattering study journal, July 2014

Optical properties of epitaxial SrHfO3 thin films grown on Si journal, November 2007

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Piezoelectric coefficient of aluminum nitride and gallium nitride journal, November 2000

Collective dynamics underpins Rayleigh behavior in disordered polycrystalline ferroelectrics journal, April 2010

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal, July 2013

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Lead-free piezoelectric ceramics: Alternatives for PZT? journal, February 2007

Band theory and Mott insulators: Hubbard U instead of Stoner I journal, July 1991

Ferroelectric thin films: Review of materials, properties, and applications journal, September 2006

High-temperature phase transitions in SrHfO 3 journal, August 1999

Theoretical investigations of epitaxial strain effects in ferroelectric oxide thin films and superlattices journal, June 2005

Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases journal, March 2016

A high-throughput infrastructure for density functional theory calculations journal, June 2011

Piezoelectric Thin Films for Sensors, Actuators, and Energy Harvesting journal, September 2009

Structural phases of SrHfO3 journal, October 2008

Predicting Crystal Structures with Data Mining of Quantum Calculations journal, September 2003

Ab initiomolecular dynamics for liquid metals journal, January 1993

First-principles determination of a ferroelectric instability in SrHfO 3 journal, October 1998

A database to enable discovery and design of piezoelectric materials journal, September 2015

Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection journal, May 2016

The Properties of Ferroelectric Films at Small Dimensions journal, August 2000

Atomic layer deposition of crystalline SrHfO 3 directly on Ge (001) for high- k dielectric applications journal, February 2015

The thermodynamic scale of inorganic crystalline metastability journal, November 2016

Relaxor Ferroelectric Behavior in Barium Strontium Titanate journal, February 2016

Exploring new approaches towards the formability of mixed-ion perovskites by DFT and machine learning journal, January 2019

Generalized Gradient Approximation Made Simple
journal, October 1996

Lead-free piezoceramics
journal, October 2004

A review of focused ion beam milling techniques for TEM specimen preparation
journal, June 1999

Thickness dependence of piezoelectric property of ultrathin BiFeO3 films
journal, June 2012

Projector augmented-wave method
journal, December 1994

Computational predictions of energy materials using density functional theory
journal, January 2016

High-temperature phase transitions in SrHfO ₃ : A Raman scattering study
journal, July 2014

Optical properties of epitaxial SrHfO3 thin films grown on Si
journal, November 2007

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Piezoelectric coefficient of aluminum nitride and gallium nitride
journal, November 2000

Collective dynamics underpins Rayleigh behavior in disordered polycrystalline ferroelectrics
journal, April 2010

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Lead-free piezoelectric ceramics: Alternatives for PZT?
journal, February 2007

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

Ferroelectric thin films: Review of materials, properties, and applications
journal, September 2006

High-temperature phase transitions in ${SrHfO}_{3}$
journal, August 1999

Theoretical investigations of epitaxial strain effects in ferroelectric oxide thin films and superlattices
journal, June 2005

Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases
journal, March 2016

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Piezoelectric Thin Films for Sensors, Actuators, and Energy Harvesting
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journal, January 1993

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journal, October 1998

A database to enable discovery and design of piezoelectric materials
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Computational Approach for Epitaxial Polymorph Stabilization through Substrate Selection
journal, May 2016

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The thermodynamic scale of inorganic crystalline metastability
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Relaxor Ferroelectric Behavior in Barium Strontium Titanate
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Exploring new approaches towards the formability of mixed-ion perovskites by DFT and machine learning
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