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

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-1along 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.