Thermoelectric properties of orthorhombic group IV–VI monolayers from the first-principles calculations

Abstract

Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, the thermoelectric properties of orthorhombic group IV–VI monolayers AB (A = Ge and Sn; B = S and Se) are systematically investigated by the first-principles calculations and semiclassical Boltzmann transport theory. The spin-orbit coupling (SOC) is considered for their electron part, which produces observable effects on the power factor, especially for n-type doping. According to the calculated ZT, the four monolayers exhibit diverse anisotropic thermoelectric properties although they have a similar hinge-like crystal structure. The GeS along zigzag and armchair directions shows the strongest anisotropy, while SnS and SnSe show mostly isotropic efficiency of thermoelectric conversion. This can be explained by the strength of anisotropy of their respective power factor and electronic and lattice thermal conductivities. The calculated results show that the ZT between n- and p-type doping has little difference for GeS, SnS, and SnSe. It is found that GeSe, SnS, and SnSe show better thermoelectric performance compared to GeS in n-type doping and that SnS and SnSe exhibit higher efficiency of thermoelectric conversion in p-type doping. Compared to other many 2D materials, orthorhombic group IV–VI monolayers AB (A = Ge and Sn; B = S and Se) may possess better thermoelectric performance due to lower lattice thermal conductivities. Our work would be beneficial to stimulate further theoretical and experimental works.