Structural and electronic properties of half-heusler alloys

Abstract

Nanostructured systems consisting of two separate phases hold great potential for high efficiency thermoelectrics due to the reduction in thermal conductivity brought about by the nanostructured phases. However, the choice of the forming matrix and the nanostructure phase is quite challenging. Heusler phase thermoelectrics often exhibit good electronic thermoelectric properties but relatively high thermal conductivity, making them especially appealing candidates for nanostructuring. For forming two-phase nanostructured materials, we predict the materials that have a high-power factor and also lie within the nanostructuring energy interval. In this project, we will discuss the electronic properties of Heusler alloys in HH/FH, FH/FH, and HH/HH matrix-nanostructure pairs. Additionally, our results show that isoelectronic Heuslers are suitable for forming nanostructures and are beneficial for thermoelectric applications.