High Thermoelectric Performance of a Novel γ -PbSnX 2 (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 2 (X = S, Se, Te), and first-principles calculations and Boltzmann transport theory were used to study the thermoelectric performance. We found that γ-PbSnX 2 had an ultra-high carrier mobility of up to 4.04 × 10 3 cm 2 V -1 s -1 , which produced metal-like electrical conductivity. Moreover, γ-PbSn 2 not only has a very high Seebeck coefficient, which leads to a high power factor, but also shows an intrinsically low lattice thermal conductivity of 6-8 W/mK at room temperature. The lower lattice thermal conductivity and high power factors resulted in excellent thermoelectric performance. The ZT values of γ-PbSnS 2 and γ-PbSnSe 2 were as high as 2.65 and 2.96 at 900 K, respectively. The result suggests that the γ-PbSnX 2 monolayer is a better candidates for excellent thermoelectric performance.