Ding, C.; Duan, Z.; Luo, N.; Zeng, J.; Ren, W.; Tang, L.; Chen, K. High Thermoelectric Performance of a Novel γ-PbSnX2 (X = S, Se, Te) Monolayer: Predicted Using First Principles. Nanomaterials2023, 13, 1519.
Ding, C.; Duan, Z.; Luo, N.; Zeng, J.; Ren, W.; Tang, L.; Chen, K. High Thermoelectric Performance of a Novel γ-PbSnX2 (X = S, Se, Te) Monolayer: Predicted Using First Principles. Nanomaterials 2023, 13, 1519.
Ding, C.; Duan, Z.; Luo, N.; Zeng, J.; Ren, W.; Tang, L.; Chen, K. High Thermoelectric Performance of a Novel γ-PbSnX2 (X = S, Se, Te) Monolayer: Predicted Using First Principles. Nanomaterials2023, 13, 1519.
Ding, C.; Duan, Z.; Luo, N.; Zeng, J.; Ren, W.; Tang, L.; Chen, K. High Thermoelectric Performance of a Novel γ-PbSnX2 (X = S, Se, Te) Monolayer: Predicted Using First Principles. Nanomaterials 2023, 13, 1519.
Abstract
Two-dimensional (2D) of transition metal dichalcogenides (TMDCs) are potential candidates for thermoelectric (TE) applications due to their unique structural properties. In this paper, we constructed an 2D monolayer TMDCs semiconductor γ-PbSn2(X=S, Se, Te) and first-principles calculations and Boltzmann transport theory are used to study the thermoelectric performance. We found that γ-PbSnX2 had an ultra-high carrier mobility up to 4.04×103 cm2V−1s−1 leading to a metal-like electrical conductivity. Meanwhile, γ-PbSnX2 both have high Seebeck coefficients, resulting in high power-factors, and also shows intrinsic 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 high ZT values of γ-PbSnS2 and γ-PbSnSe2 were as high as 2.65 and 2.96 at 900 K, respectively. The result suggests that the monolayer γ-PbSnX2 are better candidates for excellent thermoelectric performance.
Keywords
thermoelectric properties; TMDCs; first-principles; Boltzmann transport equation
Subject
Physical Sciences, Applied Physics
Copyright:
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