Thermoelectric properties of topological insulator BaSn2.

Recently, has been predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulators have a close connection to thermoelectric materials, such as the family. In this work, we investigate thermoelectric properties of by the first-principles calculations combined with the Boltzmann transport theory. The electronic part is carried out by a modified Becke and Johnson (mBJ) exchange potential, including spin–orbit coupling (SOC), while the phonon part is performed using a generalized gradient approximation (GGA). It was found that the electronic transport coefficients between the in-plane and cross-plane directions showed strong anisotropy, while lattice–lattice thermal conductivities demonstrated almost complete isotropy. Calculated results revealed a very low lattice thermal conductivity for , and the corresponding average lattice thermal conductivity at room temperature is 1.69 , which is comparable or lower than those of lead chalcogenides and bismuth-tellurium systems as classic thermoelectric materials. Due to the complicated scattering mechanism, calculating the scattering time τ is challenging. By using an empirical s, the n-type figure of merit ZT is greater than 0.40 in wide temperature ranges. Experimentally, it is possible to attain better thermoelectric performance by strain or tuning size parameters. This work indicates that may be a potential thermoelectric material, which can stimulate further theoretical and experimental work. [ABSTRACT FROM AUTHOR]