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YbMgSbAs化合物中阴离子取代对电子和热电性能的影响。

Impact of Anionic Substitution in YbMgSb As Compounds on the Electronic and Thermoelectric Properties.

作者信息

Vo Trinh, von Allmen Paul, Cheikh Dean, Bux Sabah, Fleurial Jean-Pierre

机构信息

Jet Propulsion Laboratory, California Institute of Technology, Pasadena, California91109, United States.

出版信息

J Phys Chem C Nanomater Interfaces. 2022 Nov 3;126(43):18490-18504. doi: 10.1021/acs.jpcc.2c05597. Epub 2022 Oct 20.

DOI:10.1021/acs.jpcc.2c05597
PMID:36366759
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9639166/
Abstract

The effects of anionic site substitution on the electronic transport properties of YbMgSb As compounds were investigated using density functional theory (DFT) with on-site Coulomb interaction correction (PBE+U). By replacing the Sb atoms at the four symmetry sites in YbMgSb with As, we found that the electronic and thermoelectric properties of the compound can be altered substantially. For most of the cases, the thermoelectric properties improve compared to the base compound YbMgSb. Substitution at the tetrahedral site (Sb2) in particular yields the highest improvement in the thermoelectric properties. Detailed insight into the electronic and structural changes caused by the selective site substitutions is also discussed.

摘要

使用带有在位库仑相互作用校正（PBE+U）的密度泛函理论（DFT）研究了阴离子位点取代对YbMgSb化合物电子输运性质的影响。通过用As取代YbMgSb中四个对称位点的Sb原子，我们发现该化合物的电子和热电性质会发生显著改变。在大多数情况下，与基础化合物YbMgSb相比，其热电性质有所改善。特别是在四面体位点（Sb2）进行取代时，热电性质的改善最为显著。还讨论了由选择性位点取代引起的电子和结构变化的详细情况。

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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7338/9639166/ce06e3ddbf81/jp2c05597_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7338/9639166/af13b1ddbe44/jp2c05597_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7338/9639166/1da107bb10b0/jp2c05597_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7338/9639166/3284532f76b6/jp2c05597_0011.jpg
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本文引用的文献

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