Abstract
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.
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