LaPtSb: a half-Heusler compound with high thermoelectric performance

TL;DR

This study predicts that LaPtSb, a half-Heusler compound, has exceptional thermoelectric performance with a high figure of merit of 2.2 at room temperature due to its large power factor and low thermal conductivity.

Contribution

The paper demonstrates that LaPtSb exhibits superior thermoelectric properties, achieving a record high ZT through first-principles calculations and theoretical analysis.

Findings

LaPtSb has a larger power factor than typical half-Heusler compounds.

It exhibits very low lattice thermal conductivity.

The ZT value can reach 2.2 at optimal carrier concentration.

Abstract

The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory. Compared with many typical half-Heusler compounds, the LaPtSb exhibits obviously larger power factor at room temperature, especially for the n-type system. Together with the very low lattice thermal conductivity, the thermoelectric figure of merit (ZT) of LaPtSb can be optimized to a record high value of 2.2 by fine tuning the carrier concentration.