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

Abstract

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.

Keywords

• Thermoelectric
• Half-Heusler
• Density functional theory
• Phase diagram