Thermoelectric properties of Ce3Te4 under high pressure: First-principles calculation

Abstract

Based on the first-principles calculation and Mahan-Sofos theory, we calculated the electronic structure and the thermoelectric figure of merit of Ce3Te4 under different pressures. The peak of DOS for Ce3Te4 shows the form of Dirac delta function around Fermi level. When the pressure is 1.1 GPa, the height of DOS peak is higher than those under other pressures, and the full width at half maximum is the narrowest. The thermoelectric figure of merit of Ce3Te4 under 1.1 GPa, 1.3 GPa, and 2.5 GPa pressure is the highest, which is just below 14.0. This illustrates that the appropriate pressure could change the electronic structure of Ce3Te4, and improves the thermoelectric properties of Ce3Te4