Zintl Phase BaAgSb: Low Thermal Conductivity and High Performance Thermoelectric Material in Ab Initio Calculation  

作　　者：Shao-Fei Wang Zhi-Gang Zhang Bao-Tian Wang Jun-Rong Zhang Fang-Wei Wang 王绍菲;张志刚;王保田;张俊荣;王芳卫(Institute of High Energy Physics,Chinese Academy of Sciences,Beijing 100049,China;Spallation Neutron Source Science Center,Dongguan 523808,China;School of Nuclear Sciences and Technology,University of Chinese Academy of Sciences,Beijing 100049,China;Beijing National Laboratory for Condensed Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China;Songshan Lake Material Laboratory,Dongguan 523808,China;Collaborative Innovation Center of Extreme Optics,Shanxi University,Taiyuan 030006,China)

机构地区：[1]Institute of High Energy Physics,Chinese Academy of Sciences,Beijing 100049,China [2]Spallation Neutron Source Science Center,Dongguan 523808,China [3]School of Nuclear Sciences and Technology,University of Chinese Academy of Sciences,Beijing 100049,China [4]Beijing National Laboratory for Condensed Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China [5]Songshan Lake Material Laboratory,Dongguan 523808,China [6]Collaborative Innovation Center of Extreme Optics,Shanxi University,Taiyuan 030006,China

出　　处：《Chinese Physics Letters》2021年第4期87-90,共4页中国物理快报（英文版）

基　　金：the National Key R&D Program of China(Grant Nos.2016YFA0401503 and 2017YFA0403700);the National Natural Science Foundation of China(Grant Nos.11675255,U1932220,11675195,and U1932220);the Key Research Program of Frontier Sciences,CAS(Grant No.292016YQYKXJ00135);the Program of State Key Laboratory(Grant No.12074381)。

摘　　要：Thermoelectric materials are critical parts in thermal electric devices.Here,Zintl phase BaAgSb in space group of P63/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·m^(-1)·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.

关 键 词：conductivity. theory. CONDUCTIVITY 

分 类 号：TB34[一般工业技术—材料科学与工程]