Semiconducting half- and, to a lesser extent, full-Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full-Heusler compounds with ten valence electrons (X2YZ, X=Ca, Sr, and Ba; Y= Au and Hg; Z=Sn, Pb, As, Sb, and Bi) through high-throughput ab−initio screening. These new compounds exhibit ultralow lattice thermal conductivity κL close to the theoretical minimum due to strong anharmonic rattling of the heavy noble metals, while preserving high power factors, thus resulting in excellent phonon-glass electron-crystal materials.
@article{arxiv.1604.03827,
title = {Ultralow Thermal Conductivity in Full-Heusler Semiconductors},
author = {Jiangang He and Maximilian Amsler and Yi Xia and S. Shahab Naghavi and Vinay I. Hegde and Shiqiang Hao and Stefan Goedecker and Vidvuds Ozoliņš and Chris Wolverton},
journal= {arXiv preprint arXiv:1604.03827},
year = {2016}
}