We report a giant thermoelectric figure of merit Z T (up to six 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 Z T 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.

العنوان

Physical Review Materials

الناشر

Physical Review Materials

بلد الناشر

المملكة المتحدة

Indexing

Thomson Reuters

معامل التأثير

3,0

نوع المنشور

مطبوع فقط

المجلد

5

السنة

2021

الصفحات

5