NaCdSb: An Orthorhombic Zintl Phase with Exceptional Intrinsic Thermoelectric Performance

Abstract Many Zintl phases are promising thermoelectric materials owning to their features like narrow band gaps, multiband behaviors, ideal charge transport tunnels, and loosely bound cations. Herein we show a new Zintl phase NaCdSb with exceptional intrinsic thermoelectric performance. Pristine NaCdSb exhibits semiconductor behaviors with an experimental hole concentration of 2.9×10 18 cm −3 and a calculated band gap of 0.5 eV. As the temperature increases, the hole concentration rises gradually and approaches its optimal one, leading to a high power factor of 11.56 μW cm −1 K −2 at 673 K. The ultralow thermal conductivity is derived from the small phonon group velocity and short phonon lifetime, ascribed to the structural anharmonicity of Cd−Sb bonds. As a consequence, a maximum zT of 1.3 at 673 K has been achieved without any doping optimization or structural modification, demonstrating that NaCdSb is a remarkable thermoelectric compound with great potential for performance improvement.