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

Shidong Wang; Zhao Wang; Wahyu Setyawan; Natalio Mingo; Stefano Curtarolo

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

机译：通过高通量 Ab-Initio 计算评估烧结化合物的热电性能

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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.

机译：无机晶体结构数据库中的数千种化合物已被认为是具有高通量从头开始的AFLOW框架的纳米级烧结粉末热电器件。回归分析显示，功率因数与电子带隙和载流子有效质量均呈正相关，并且具有大热电功率因数的概率随每个原始单元中原子数的增加而增加。这项工作揭示了进一步调查的途径。这些途径包括实验和理论数据库在新型材料开发中的作用。

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《Physical Review X》 |2011年第2期|共1页
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Shidong Wang; Zhao Wang; Wahyu Setyawan; Natalio Mingo; Stefano Curtarolo;
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中图分类物理学;
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7. Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations [O] . Shidong Wang, Zhao Wang, Wahyu Setyawan, 2011

机译：通过高通量ab-Initio计算评估烧结化合物的热电性能

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

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