Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

High Thermoelectric Performance of a Novel Monolayer γ-PbSnX2(X=S, Se, Te): Predicted by First-Principles

Version 1 : Received: 17 April 2023 / Approved: 17 April 2023 / Online: 17 April 2023 (10:14:00 CEST)

A peer-reviewed article of this Preprint also exists.

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. 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

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