Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems

Current high-performing piezoelectric materials are dominated by perovskites that rely on soft optical phonon modes stabilized by disorder near a morphotropic phase boundary and a unique resilience of the polar response to that disorder. To identify structural families with similar resilience, we de...

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Bibliographic Details
Published in:Chemistry of materials 2020-04, Vol.32 (7), p.2836-2842
Main Authors: Ling, Handong, Dwaraknath, Shyam S, Persson, Kristin A
Format: Article
Language:English
Subjects:
diseases and disorders
materials
MATERIALS SCIENCE
perovskites
phonons
piezoelectrics
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Summary:Current high-performing piezoelectric materials are dominated by perovskites that rely on soft optical phonon modes stabilized by disorder near a morphotropic phase boundary and a unique resilience of the polar response to that disorder. To identify structural families with similar resilience, we develop a first-principles sensitivity analysis approach to determine the effect of disorder on the piezoelectric response for structures in the Materials Project database. In well-known piezoelectric systems, the lattice dynamics, rather than internal strain or dielectric, control the polar response. Additionally, multiple stable optical phonon modes are found to contribute to the piezoelectric response, providing a fingerprint for disorder tolerance. A multiple-phonon mode criterion is used to evaluate candidate materials for disorder-tolerant piezoelectric prototype systems. Five promising structures are altered through chemical substitution, generating potential MPB end points with large piezoelectric responses beyond perovskites including Akermanite Sr2x Ca2 – 2x CoSi2O7, which exhibits a nearly 20% increase in response at the 50% composition.
ISSN:0897-4756
1520-5002
DOI:10.1021/acs.chemmater.9b04614