1Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China 2Spallation Neutron Source Science Center, Dongguan 523808, China 3School of Nuclear Sciences and Technology, University of Chinese Academy of Sciences, Beijing 100049, China 4Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China 5Songshan Lake Material Laboratory, Dongguan 523808, China 6Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 030006, China
Abstract：Thermoelectric materials are critical parts in thermal electric devices. Here, Zintl phase BaAgSb in space group of P6$_3$/mmc is reported as a promising thermoelectric material in density function theory. The anisotropic lattice thermal conductivity and phonon transport properties are investigated in theory. The strong phonon-phonon scattering in BaAgSb exhibits ultra-low lattice thermal conductivity of 0.59 W$\cdot$m$^{-1}$$\cdot$K$^{-1}$ along $c$-axis at 800 K, and high thermoelectric performance ZT = 0.94 at 400 K. The mix of covalent and ionic bond supports high carrier mobility and low thermal conductivity. The unusual features make BaAgSb a potential thermoelectric material.
收稿日期: 2021-01-29
出版日期: 2021-04-06
引用本文:
. [J]. 中国物理快报, 2021, 38(4): 46301-.
Shao-Fei Wang, Zhi-Gang Zhang, Bao-Tian Wang, Jun-Rong Zhang, and Fang-Wei Wang. Zintl Phase BaAgSb: Low Thermal Conductivity and High Performance Thermoelectric Material in Ab Initio Calculation. Chin. Phys. Lett., 2021, 38(4): 46301-.
2021, Vol. 38 
