First principles study of SnX2 (X = S, Se) and Janus SnSSe monolayer for thermoelectric applications

Tin-based chalcogenides are of increasing interest for thermoelectric applications owing to their low-cost, earth-abundant, and environmentally friendly nature. This is especially true for 2D materials, in which breaking of the structural symmetry plays a crucial role in tuning the electronic properties. 2D materials present a unique opportunity to manipulate the electronic and thermal properties by transforming a monolayer into a Janus monolayer. In the present work, we have investigated the thermoelectric properties of hexagonal SnS2, SnSe2monolayer, and Janus SnSSe monolayer. Density functional theoretical calculations points out the hexagonal Janus SnSSe monolayer as a potential high-performing thermoelectric material. Results for the Janus SnSSe monolayer show an ultra-low thermal conductivity originating from the low group velocity of the low-lying optical modes, leading to superiorzTvalues of 0.5 and 3 at 300 K and 700 K for thep-type doping, respectively.