A first-principles approach to half-Heusler thermoelectrics: Accelerated prediction and understanding of material properties

Half-Heusler alloys are an exciting class of thermoelectric materials that have shown great improvements in the thermoelectric figure of merit, ZT, during the past 15 years. Many of the key discoveries in half-Heusler alloys have been brought forth by fundamental understandings gained from first-principles investigations. Several methods in particular have recently been used to great effect. Density functional theory provides a framework in which band structure predictions, phase diagrams enabled by cluster expansion methods, and the phase stability of unknown compounds can be calculated. Recent theoretical work, which has led to significant discoveries, has proven half-Heusler alloys to be a versatile and promising class of thermoelectric materials.

Graphical abstractWe review recent progress in improving the thermoelectric properties of half-Heusler alloys based on predictions made with first-principles methods, such as band structure calculations, phase diagrams made via cluster expansion, and the accelerated discovery of new stable half-Heusler compounds.Figure optionsDownload full-size imageDownload as PowerPoint slide