非谐性
材料科学
凝聚态物理
热导率
热电材料
热电效应
半导体
休斯勒化合物
声子
价电子
电子
从头算
价(化学)
从头算量子化学方法
电子结构
光电子学
物理
热力学
量子力学
复合材料
分子
作者
Jiangang He,Maximilian Amsler,Yi Xia,S. Shahab Naghavi,Vinay I. Hegde,Shiqiang Hao,Stefan Goedecker,Vidvuds Ozoliņš,Chris Wolverton
标识
DOI:10.1103/physrevlett.117.046602
摘要
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 ($X_2YZ$, $X$=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 $\kappa_{\text{L}}$ 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.
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