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Four-Phonon Enhanced the Thermoelectric Properties of ScSX (X = Cl, Br, and I) Monolayers
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2024-05-07 , DOI: 10.1021/acsami.4c03637
Jinyang Lü 1 , Feiyang Xu 2 , Yulu Zhou 1 , Xiaoming Mo 1 , Yifang Ouyang 1 , Xiaoma Tao 1
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2024-05-07 , DOI: 10.1021/acsami.4c03637
Jinyang Lü 1 , Feiyang Xu 2 , Yulu Zhou 1 , Xiaoming Mo 1 , Yifang Ouyang 1 , Xiaoma Tao 1
Affiliation
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Recently, the FeOCl-type two-dimensional materials have attracted significant attention owing to their versatile applications in fields such as thermoelectricity and photocatalysis. This study aims to systematically investigate the thermoelectric properties of ScSX (X = Cl, Br, and I) monolayers by a combination of the first-principles calculations and the machine-learning interatomic potential approach. These monolayers are indirect semiconductors with band gaps of 3.22 (ScSCl), 3.27 (ScSBr), and 2.87 eV (ScSI), respectively. The lattice thermal conductivity is decreased by 25.72% (20.90%), 44.05% (40.00%), and 30.96% (34.76%) for ScSCl, ScSBr, and ScSI along the x-axis (y-axis) when the four-phonon scattering is introduced, indicating its important role in phonon transport. Anharmonic phonon scattering yields high Grüneisen parameter and scattering rate values, hence causing these low lattice thermal conductivities. Additionally, the large Seebeck coefficients and electrical conductivities of n-type doped ScSX monolayers contribute to their excellent power factors (24.69, 25.66, and 24.99 mW/K2·m for ScSCl, ScSBr and ScSI at 300 K, respectively). Based on the excellent power factor and low thermal conductivity, the maximum values of the figure of merit are calculated to be 2.68, 3.39, and 3.21 for ScSCl, ScSBr, and ScSI monolayers at 700 K, respectively. Our research provides valuable insights into the phonon thermal transport of ScSX monolayers and suggests a promising approach to address high-order anharmonicity.
中文翻译：
四声子增强了 ScSX（X = Cl、Br 和 I）单层膜的热电性能
近年来，FeOCl型二维材料因其在热电和光催化等领域的广泛应用而受到广泛关注。本研究旨在通过结合第一性原理计算和机器学习原子间势方法，系统地研究 ScSX（X = Cl、Br 和 I）单层的热电性质。这些单层是间接半导体，带隙分别为 3.22 (ScSCl)、3.27 (ScSBr) 和 2.87 eV (ScSI)。当四声子作用时，ScSCl、ScSBr和ScSI的晶格热导率沿x轴（ y轴）下降了25.72%（20.90%）、44.05%（40.00%）和30.96%（34.76%）。散射的引入表明了它在声子传输中的重要作用。非简声声子散射产生高格鲁奈森参数和散射率值，从而导致低晶格热导率。此外，n型掺杂ScSX单层的大塞贝克系数和电导率有助于其出色的功率因数（ScSCl、ScSBr和ScSI在300 K下分别为24.69、25.66和24.99 mW/K 2 ·m）。基于优异的功率因数和低热导率，计算得出 ScSCl、ScSBr 和 ScSI 单层膜在 700 K 时的品质因数最大值分别为 2.68、3.39 和 3.21。我们的研究为 ScSX 单层的声子热传输提供了宝贵的见解，并提出了一种解决高阶非谐性的有前途的方法。
更新日期：2024-05-07
中文翻译：
四声子增强了 ScSX（X = Cl、Br 和 I）单层膜的热电性能
近年来，FeOCl型二维材料因其在热电和光催化等领域的广泛应用而受到广泛关注。本研究旨在通过结合第一性原理计算和机器学习原子间势方法，系统地研究 ScSX（X = Cl、Br 和 I）单层的热电性质。这些单层是间接半导体，带隙分别为 3.22 (ScSCl)、3.27 (ScSBr) 和 2.87 eV (ScSI)。当四声子作用时，ScSCl、ScSBr和ScSI的晶格热导率沿x轴（ y轴）下降了25.72%（20.90%）、44.05%（40.00%）和30.96%（34.76%）。散射的引入表明了它在声子传输中的重要作用。非简声声子散射产生高格鲁奈森参数和散射率值，从而导致低晶格热导率。此外，n型掺杂ScSX单层的大塞贝克系数和电导率有助于其出色的功率因数（ScSCl、ScSBr和ScSI在300 K下分别为24.69、25.66和24.99 mW/K 2 ·m）。基于优异的功率因数和低热导率，计算得出 ScSCl、ScSBr 和 ScSI 单层膜在 700 K 时的品质因数最大值分别为 2.68、3.39 和 3.21。我们的研究为 ScSX 单层的声子热传输提供了宝贵的见解，并提出了一种解决高阶非谐性的有前途的方法。
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