Half-Heusler semiconductors as piezoelectrics

TL;DR

This paper demonstrates that semiconducting half-Heusler compounds can serve as a new class of piezoelectric materials, identified through first-principles calculations, offering promising candidates for practical applications.

Contribution

It introduces a first-principles design approach to identify half-Heusler compounds as novel piezoelectrics, expanding the scope beyond traditional materials.

Findings

Half-Heusler compounds are predicted to be piezoelectric.

First-principles calculations reveal promising functional properties.

Guidance provided for experimental synthesis and application.

Abstract

One of the central challenges in materials science is the design of functional and multifunctional materials, in which large responses are produced by applied fields and stresses. A rapidly developing paradigm for the rational design of such materials is based on the first-principles study of a large materials family, the perovskite oxides being the prototypical case. Specifically, first-principles calculations of structure and properties are used to explore the microscopic origins of the functional properties of interest and to search a large space of equilibrium and metastable phases to identify promising candidate systems. In this paper, we use a first-principles rational-design approach to demonstrate semiconducting half-Heusler compounds as a previously-unrecognized class of piezoelectric materials, and to provide guidance for the experimental realization and further investigation of high-performance materials suitable for practical applications.