Abstract
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.
Original language | English (US) |
---|---|
Article number | 046602 |
Journal | Physical review letters |
Volume | 117 |
Issue number | 4 |
DOIs | |
State | Published - Jul 21 2016 |
Funding
J.H. and C.W. acknowledge support via ONR STTR N00014-13-P-1056. M.A. gratefully acknowledges support from the Novartis Universitt Basel Excellence Scholarship for Life Sciences and the Swiss National Science Foundation. Y.X., S.S.N., and V.O. acknowledge support by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Grant No. DE-FG02-07ER46433. V.I.H. acknowledges support from NSF Grant No. DMR-1309957. S.H. acknowledges support by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0014520. Computational resources from the Swiss National Supercomputing Center (CSCS) in Lugano (Projects No. s499 and No. s621) and the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, are acknowledged.
ASJC Scopus subject areas
- General Physics and Astronomy