Abstract
Half-Heusler (HH) compounds, with a valence electron count of 8 or 18, have gained popularity as promising high-temperature thermoelectric (TE) materials due to their excellent electrical properties, robust mechanical capabilities, and good high-temperature thermal stability. With the help of first-principles calculations, great progress has been made in half-Heusler thermoelectric materials. In this review, we summarize some representative theoretical work on band structures and transport properties of HH compounds. We introduce how basic band-structure calculations are used to investigate the atomic disorder in n-type MNiSb (M = Ti, Zr, Hf) compounds and guide the band engineering to enhance TE performance in p-type FeRSb (R = V, Nb) based systems. The calculations on electrical transport properties, especially the scattering time, and lattice thermal conductivities are also demonstrated. The outlook for future research directions of first-principles calculations on HH TE materials is also discussed.
Highlights
Thermoelectric (TE) materials have been attracting intensive attention due to their ability of directly converting heat into electricity, and can play an important role in improving energy efficiency.These environmentally friendly and extremely reliable solid state devices have no moving parts, hazardous liquids, or greenhouse emissions
Once the electronic structure calculation is done, the electrical transport properties can be effectively tuned according to the band structure–related parameters
The first-principles calculations have helped with the understanding of the first-principles calculations have helped with the understanding of experimental results experimental results and the rationalization of experimental approaches and speeding up the new and the rationalization of experimental approaches and speeding up the new investigation of TE
Summary
Thermoelectric (TE) materials have been attracting intensive attention due to their ability of directly converting heat into electricity, and can play an important role in improving energy efficiency. The efficiency of TE materials depends on the dimensionless figure of merit zT = α2 σT/(κ e + κ L ), where α, σ, T, κ e , and κ L are the Seebeck coefficient, electrical conductivity, absolute temperature, and electronic and lattice contributions to the total thermal conductivity κ, respectively [1]. Once the electronic structure calculation is done, the electrical transport properties can be effectively tuned according to the band structure–related parameters.
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