Effect of hydrostatic pressure on thermoelectric performance of topological half-Heusler LuPdBi compound

Abstract

The systematic investigation of the electronic and thermoelectric properties of half-Heusler LuPdBi compound at different values of hydrostatic pressure has been carried out using density functional theory (DFT) combined with Boltzmann transport theory. The mechanical stability of LuPdBi at different hydrostatic pressures is proved by the values of elastic constants. The findings suggest that electronic as well as thermoelectric properties could be significantly modified by modulating hydrostatic pressure. The various transport parameters such as Seebeck coefficient (S), electrical conductivity (σ/t), electrical thermal conductivity (k e ) and Power factor (S 2 σ/t) are studied over wide temperature range (200-1000 K). A maximum value of ZT∼0.35 at T=700 K is achieved under a hydrostatic pressure of 18.18 GPa in case of n-type doping. The recognition of high thermoelectric performance under different values of hydrostatic pressure in the topological half-Heusler compound LuPdBi may pave a new channel to investigate further other similar type of topological thermoelectric materials with better ZT.

Topological phase transition associated with structural phase transition in ternary half Heusler compound LiAuBi

“…It can introduce topological phase in trivial semi-metals, and vice versa. It may also convert a topological semi-metal into TI by opening a band gap[31,32,43]. To investigate the topological…”