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Phonon thermal transport properties of XB2 (X = Mg and Al) compounds: considering quantum confinement and electron–phonon interaction

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Abstract

XB2 (X = Mg and Al) compounds have drawn great attention for their superior electronic characteristics and potential applications in semiconductors and superconductors. The study of phonon thermal transport properties of XB2 is significant to their application and mechanism behind research. In this work, the phonon thermal transport properties of three-dimensional (3D) and two-dimensional (2D) XB2 were studied by first-principles calculations. After considering the electron–phonon interaction (EPI), the thermal conductivities (TCs) of 3D MgB2 and 3D AlB2 decrease by 29% and 16% which is consistent with experimental values. Moreover, the underlying mechanisms of reduction on lattice TCs are the decrease in phonon lifetime and heat capacity when considering quantum confinement effect. More importantly, we are surprised to find that there is a correlation between quantum confinement effect and EPI. The quantum confinement will change the phonon and electron characteristics which has an impact on EPI. Overall, our work is expected to provide insights into the phonon thermal transport properties of XB2 compounds considering EPI and quantum confinement effect.

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摘要

XB2（X = Mg 和Al）化合物因其优异的电子特性和在半导体和超导体中的潜在应用而备 受关注。对XB2 声子热输运性质的研究对其应用和机理研究具有重要意义。本工作通过第一性原理计算研究了三 维和二维XB2的声子热输运特性。考虑电声相互作用后，三维MgB2和三维AlB2的热导率分别降低了29%和16%，与实验值一致。此外，在考虑量子限域效应时，声子热导率降低的潜在机制是声子寿命和热容的降低。更重要的 是，我们发现量子限域效应与电声相互作用之间存在相关性。量子限域效应将改变声子和电子特性，这将对电声 相互作用有影响。总体而言，我们的工作有望为考虑电声相互作用和量子限域效应的XB2 化合物的声子热输运特 性提供深入见解。

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Acknowledgements

This study was financially supported by the National Natural Science Foundation of China (Nos. 51720105007, 52076031 and 51806031), the Fundamental Research Funds for the Central Universities (No. DUT19RC(3)006) and the computing resources from Super-computing Center of Dalian University of Technology which are greatly acknowledged.

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  1. Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, School of Energy and Power Engineering, Dalian University of Technology, Dalian, 116024, China

    Sen Liu, Zheng Chang, Xiao-Liang Zhang, Kun-Peng Yuan, Yu-Fei Gao & Da-Wei Tang

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Liu, S., Chang, Z., Zhang, XL. et al. Phonon thermal transport properties of XB2 (X = Mg and Al) compounds: considering quantum confinement and electron–phonon interaction. Rare Met. 42, 3064–3074 (2023). https://doi.org/10.1007/s12598-023-02301-4

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