The potential thermoelectric material Tl3XSe4 (X = V, Ta, Nb): a first-principles study

Searching for materials with a high thermoelectric figure of merit (ZT) has always been the goal of scientific researchers in the energy field. Here, we combine first-principles calculations to obtain the thermoelectric characteristics of Tl3XSe4 (X = V, Nb, or Ta). First, we compared the phonon thermal transport characteristics of Tl3XSe4 by solving the Boltzmann transport equation and calculated the thermal conductivity. After that, we obtained the thermoelectric properties of Tl3XSe4 through the relaxation time approximation theory. The results show that Tl3XSe4 has a high Seebeck coefficient, high electrical conductivity, high power factor (PF) and low thermal conductivity contributed by both phonons and electrons. At the same time, the ZT value of Tl3XSe4 shows that it is a potential thermoelectric material with excellent performance. This work demonstrates the thermoelectric transport characteristics of Tl3XSe4 to explore its potential applications in many other fields of thermoelectricity and energy.