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 l...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.展开更多
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)+1 种基金the Key Research Program of Frontier Sciences,CAS(Grant No.292016YQYKXJ00135)the Program of State Key Laboratory(Grant No.12074381)。
文摘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.