期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 4, 期 41, 页码 15940-15944出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6ta05868j
关键词
-
资金
- Air Force Office of Scientific Research
- USAF [FA9550615-1-0187 DEF]
- European Union [645776]
- ANR through project Carnot SIEVE
Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab initio thermal conductivity calculations, we reveal that Ni/vacancy antisites, and not the previously claimed Sn/Zr antisites, are the dominant defects affecting thermal transport in the half-Heusler compound ZrNiSn. Our calculations correctly predict the thermal conductivity dependence on temperature and concentration, in quantitative agreement with the published experimental results. Furthermore, we find a characteristic proportionality between phonon-antisite scattering rates and the sixth power of phonon frequency, for which we provide an analytic derivation. These results suggest that thermal conductivity measurements in combination with ab initio calculations can be used to quantitatively assess defect types and concentrations in semiconductors.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据