Structural stability and high-temperature thermoelectric performance of LiYPdSn quaternary heusler compound

Abstract

In this research work, the electronic, mechanical, and thermoelectric properties of the recently discovered Li-based quaternary Heusler compound i.e. LiYPdSn are explored with the help of density functional theory and the Boltzmann transport equations. The LiYPdSn alloy has an indirect band gap of 0.41 eV that confirming its p-type semiconducting features. This material shows the mechanical and dynamical stability along with a maximum recorded ZT (Figure of Merit) of 0.52 at 1200K. The electrical conductivity i.e. ease of electric propagation is calculated as 4.43 × 10⁶ Ω⁻¹ m⁻¹ at 600K for the p-type doping region, while in the n-type doping region, the maximum recorded value is 2.8 × 10⁶ Ω⁻¹ m⁻¹, similarly the leading thermoelectric performance i.e. Seebeck coefficient with a maximum value of 531.14 μV/K at 300K, declaring that its properties are awaking the interesting research perspective in future. The paper seems to be an outlet of various research properties and announces the presenting material to have valuable thermoelectric performance and hence the potential applications to manufacture the wired or rolled structural thermoelectric modules in the high-temperature regions.