Quaternary compounds Ag2XYSe4 (X = Ba, Sr; Y = Sn, Ge) as novel potential thermoelectric materials
Quaternary compounds Ag2XYSe4 (X = Ba, Sr; Y = Sn, Ge) as novel potential thermoelectric materials
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DOI：
10.1088/1361-6463/ab6056
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发表时间：
2020-03-11
影响因子：
3.4
通讯作者：
Liu, J-M
中科院分区：
文献类型：
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作者：
Hong, A. J.;Yuan, C. L.;Liu, J-M
实验结果表明，四元化合物Cu_2ZnSnSe_4是一种优良的热电材料。这启发我们寻找与Cu_2ZnSnSe_4化学式相似的其他四元化合物作为TE材料。本文采用第一性原理方法系统地研究了p型和n型Ag 2XYSe 4（X = Ba，Sr; Y = Sn，Ge）的电子结构、声子结构、力学性质、热学性质和热电性质。结果表明，在900 K时，n型Ag 2SrGeSe 4的ZT最大值可达1.22，p型Ag 2SrSnSe 4、Ag 2SrGeSe 4和Ag 2BaSnSe 4的ZT最大值分别可达1.20、1.13和1.12。我们的工作不仅表明Ag_2XYSe_4（X = Ba，Sr; Y = Sn，Ge）是一种很有潜力的TE材料，而且对四元化合物TE性能的理论和实验研究具有启发意义。
Experimental results have shown that the quaternary compound Cu2ZnSnSe4 is an excellent thermoelectric (TE) material. This inspires us to seek the other quaternary compounds with similar chemical formula to Cu2ZnSnSe4 as TE materials. In this paper, we use the first-principle method to systematically explore the electronic and phonon structures, mechanical, thermal and TE properties of p- and n-type Ag2XYSe4 (X = Ba, Sr; Y = Sn, Ge). It is found that the ZT maximum for n-type Ag2SrGeSe4 can reach up to 1.22 at 900 K, and those for p-type Ag2SrSnSe4, Ag2SrGeSe4 and Ag2BaSnSe4 can reach up to 1.20, 1.13 and 1.12, respectively. Our work not only shows that Ag2XYSe4 (X = Ba, Sr; Y = Sn, Ge) are a kind of potential TE material, but also can inspire more theoretical and experimental research on the TE properties of quaternary compounds.