High Thermoelectric Performance of a Novel <i>γ</i>-PbSnX<sub>2</sub> (X = S, Se, Te) Monolayer: Predicted Using First Principles

oleh: Changhao Ding, Zhifu Duan, Nannan Luo, Jiang Zeng, Wei Ren, Liming Tang, Keqiu Chen

Format: Article
Diterbitkan: MDPI AG 2023-04-01

Deskripsi

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 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>γ</mi></semantics></math></inline-formula>-PbSn<sub>2</sub> (X = S, Se, Te), and first-principles calculations and Boltzmann transport theory were used to study the thermoelectric performance. We found that <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>γ</mi></semantics></math></inline-formula>-PbSnX<sub>2</sub> had an ultra-high carrier mobility of up to 4.04 × 10<sup>3</sup> cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup>, which produced metal-like electrical conductivity. Moreover, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>γ</mi></semantics></math></inline-formula>-PbSn<sub>2</sub> 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 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>Z</mi><mi>T</mi></mrow></semantics></math></inline-formula> values of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>γ</mi></semantics></math></inline-formula>-PbSnS<sub>2</sub> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>γ</mi></semantics></math></inline-formula>-PbSnSe<sub>2</sub> were as high as 2.65 and 2.96 at 900 K, respectively. The result suggests that the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>γ</mi></semantics></math></inline-formula>-PbSnX<sub>2</sub> monolayer is a better candidates for excellent thermoelectric performance.