Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations

被引：178

作者：

Wang, Shidong ^{[1
]}

Wang, Zhao ^{[3
]}

Setyawan, Wahyu ^{[1
]}

Mingo, Natalio ^{[3
]}

Curtarolo, Stefano ^{[1
,2
]}

机构：

[1] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA

[2] Duke Univ, Dept Phys, Durham, NC 27708 USA

[3] CEA Grenoble, LITEN, F-38054 Grenoble 9, France

来源：

PHYSICAL REVIEW X | 2011年 / 1卷 / 02期

关键词：

Condensed Matter Physics; Energy Research; Materials Science; ELECTRONIC-STRUCTURE; HIGH-TEMPERATURE; TRANSPORT; SPECTRA; POWER; HEAT; PERFORMANCE; EFFICIENCY; TELLURIDE; YBAGCU4;

D O I：

10.1103/PhysRevX.1.021012

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Several thousand compounds from the Inorganic Crystal Structure Database have been considered as nanograined, sintered-powder thermoelectrics with the high-throughput ab-initio AFLOW framework. Regression analysis unveils that the power factor is positively correlated with both the electronic band gap and the carrier effective mass, and that the probability of having large thermoelectric power factors increases with the increasing number of atoms per primitive cell. Avenues for further investigation are revealed by this work. These avenues include the role of experimental and theoretical databases in the development of novel materials.

引用

页码：1 / 8

页数：8

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