Intrinsically high thermoelectric figure of merit of half-Heusler ZrRuTe

• Published in: Journal of physics. Condensed matter Vol. 32; no. 42; pp. 425701 - 425708
• Main Authors: Keshri, Sonu Prasad, Medhi, Amal
• Format: Journal Article
• Language: English
• Published: England IOP Publishing 07.10.2020
• Subjects: density functional theory; half-Heusler; thermoelectric properties

The electronic structure and thermoelectric properties of ZrRuTe-based half-Heusler compounds are studied using density functional theory and Boltzmann transport formalism. Based on rigorous computations of electron relaxation time τ considering electron-phonon interactions and lattice thermal condu...