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arXiv 1601.01622cond-mat.mtrl-sci
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$n$型氧化物、氮化物和硫化物热电材料的第一性原理研究

First principles search for $n$-type oxide, nitride, and sulfide thermoelectrics

Kevin F. Garrity

备注：
12 pages, plus 10 pages supplementary materials
发表信息：
Phys. Rev. B 94, 045122 (2016)
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摘要：

氧化物对于热电应用具有许多潜在的期望特性，包括低成本和在高温下的稳定性，但迄今为止，几乎没有已知的高$zT$ $n$型氧化物热电体。在这项工作中，我们使用高通量的第一性原理计算筛选过渡金属氧化物，氮化物和硫化物的候选材料具有高功率因数和低热导率。我们发现了各种有前途的材料，并详细研究了这些材料，以了解使它们具有高功率因数的机制。这些材料都结合了费米能级附近的高密度态与色散带，减少了塞贝克系数和电导率之间的权衡，但它们这样做有几个不同的原因。此外，我们的计算表明，我们的许多候选材料具有较低的热导率。

英文摘要：

Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use high-throughput first principles calculations to screen transition metal oxides, nitrides, and sulfides for candidate materials with high power factors and low thermal conductivity. We find a variety of promising materials, and we investigate these materials in detail in order to understand the mechanisms that cause them to have high power factors. These materials all combine a high density of states near the Fermi level with dispersive bands, reducing the trade-off between the Seebeck coefficient and the electrical conductivity, but they do so for several different reasons. In addition, our calculations indicate that many of our candidate materials have low thermal conductivity.

机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。

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