Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO

Abstract

We report a giant thermoelectric figure of merit $ZT$ (up to 6 at 1100 K) in $n$-doped lanthanum oxysulphate LaSO. Thermoelectric coefficients are computed from ab initio bands within Bloch-Boltzmann theory in an energy-, chemical potential- and temperature-dependent relaxation time approximation. The lattice thermal conductivity is estimated from a model employing the ab initio phonon and Grüneisen-parameter spectrum. The main source of the large $ZT$ is the significant power factor which correlates with a large band complexity factor. We also suggest a possible $n$-type dopant for the material based on ab initio calculations.

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Efficient thermoelectricity in Sr${}_2$Nb${}_2$O${}_7$ with energy-dependent relaxation times

Cited by in corpus (1)

• Janus $\beta$-PdXY (X/Y = S, Se, Te) Materials with high Anisotropic Thermoelectric Performance