Low Thermal Conductivity and High Thermoelectric Figure of Merit of Two-Dimensional Ba2ZnAs2 and Ba2ZnSb2

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-08-09 DOI:10.1002/qua.27465
Chenliang Xia, Xiaofei Sheng, Qin Qun, Wenyu Fang, Bilei Zhou
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Abstract

Thermoelectric (TE) technology can effectively alleviate energy shortage and environmental pollution problems and has thus attracted extensive attention. In this work, we designed two unexplored two-dimensional materials, Ba2ZnAs2 and Ba2ZnSb2, and investigated their stability, mechanical characteristics, and TE properties using first-principles calculations and by solving the Boltzmann transport equation. We revealed that the two materials possess high stability and moderate cleavage energies of 0.84 and 0.76 J m−2. Moreover, they are indirect semiconductors with band-gaps of 1.26 and 0.97 eV and show flat energy dispersion near the valence band maximum, resulting in a high p-type Seebeck coefficient of approximately 0.72 and 0.29 mV K−1 at 300 K. Furthermore, they have significant anisotropic TE power factor along the a- and b-axis, with maxima of 1.19 and 0.75 mW m−1 K−2 at 300 K. Owing to the strong coupling between the acoustic and optical phonons, as well as the low frequency for low-lying phonons, the materials have high phonon scattering rates and low lattice thermal conductivities of 0.54/0.52 and 0.81/0.43 W mK−1 along the a-/b-axis. Ultimately, Ba2ZnAs2 and Ba2ZnSb2 can deliver high-performance TE transport with high figures-of-merit of 0.32 and 0.19 at 300 K, which increase further to 1.67 and 0.91, respectively, at 700 K.

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二维 Ba2ZnAs2 和 Ba2ZnSb2 的低热导率和高热电性能图
热电(TE)技术能有效缓解能源短缺和环境污染问题,因此受到广泛关注。在这项工作中,我们设计了 Ba2ZnAs2 和 Ba2ZnSb2 这两种尚未探索的二维材料,并通过第一性原理计算和波尔兹曼输运方程求解,研究了它们的稳定性、力学特性和热电特性。我们发现这两种材料具有很高的稳定性和适中的裂解能,分别为 0.84 和 0.76 J m-2。此外,这两种材料是间接半导体,带隙分别为 1.26 和 0.97 eV,在价带最大值附近显示出平坦的能量弥散,因此在 300 K 时具有约 0.72 和 0.29 mV K-1 的高 p 型塞贝克系数。由于声子和光学声子之间的强耦合以及低洼声子的低频率,这些材料具有高声子散射率和低晶格热导率(沿 a/b 轴分别为 0.54/0.52 和 0.81/0.43 W mK-1)。最终,Ba2ZnAs2 和 Ba2ZnSb2 可以提供高性能的 TE 传输,在 300 K 时,它们的优越性分别为 0.32 和 0.19,而在 700 K 时,它们的优越性分别进一步提高到 1.67 和 0.91。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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