High Thermoelectric Performance of a Novel -PbSnX (X = S, Se, Te) Monolayer: Predicted Using First Principles.

Two-dimensional (2D) group IV metal chalcogenides are potential candidates for thermoelectric (TE) applications due to their unique structural properties. In this paper, we predicted a 2D monolayer group IV metal chalcogenide semiconductor γ-PbSn (X = S, Se, Te), and first-principles calculations and Boltzmann transport theory were used to study the thermoelectric performance. We found that γ-PbSnX had an ultra-high carrier mobility of up to 4.