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

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