First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice thermal conductivity
First principles calculations on the thermoelectric properties of bulk Au2S with ultra-low lattice thermal conductivity
复制标题
超低晶格导热系数块体Au2S热电性能的第一性原理计算
DOI：
10.1088/1674-1056/ab973c
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发表时间：
2020-05
影响因子：
1.7
通讯作者：
Wang B. T.
中科院分区：
文献类型：
--
作者：
Wu Y. Y.;Zhu X. L.;Yang H. Y.;Wang Z. G.;Li Y. H.;Wang B. T.
Sulfide nanocrystals and their composites have shown great potential in the thermoelectric (TE) field due to their extremely low thermal conductivity. Recently a solid and hollow metastable Au2S nanocrystalline has been successfully synthesized. Herein, we study the TE properties of this bulk Au2S by first-principles calculations and semiclassical Boltzmann transport theory, which provided the basis for its further experimental studies. Our results indicate that the highly twofold degeneracy of the bands appear at the Γ point in Brillouin zone, resulting in a high Seebeck coefficient. Besides, Au2S exhibits an ultra-low lattice thermal conductivity (~0.88 Wm-1K-1 at 700 K). At 700 K, the ZT value of the optimal p-type doping was close to 1.76, which was higher than 0.8 of ZrSb at 700 K and 1.4 of PtTe at 750 K. Our work clearly demonstrates the advantages of Au2S as a TE material and would greatly inspire further experimental studies and verifications.
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影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
DOI：
10.1039/c7cp07986a
发表时间：
2018-02
期刊：
Physical chemistry chemical physics : PCCP
影响因子：
--
作者：
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影响因子：
6.7
作者：
Xi, Jinyang;Long, Mengqiu;Shuai, Zhigang
通讯作者：
Shuai, Zhigang
影响因子：
3.9
作者：
Morris, T;Copeland, H;Szulczewski, G
通讯作者：
Szulczewski, G
扭曲晶体 α-MgAgSb 中横向声子抑制产生的超低热导率
影响因子：
16.6
作者：
Li, Xiyang;Liu, Peng-Fei;Wang, Fangwei
通讯作者：
Wang, Fangwei