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中国物理学会期刊

基于准简谐格林-久保理论结合流体动力学外推方法的非晶二氧化铪导热机制研究

CSTR: 32037.14.aps.74.20250350

Research on thermal transport mechanism of amorphous hafnia based on quasi-harmonic Green-Kubo theory combined with hydrodynamic extrapolation method

CSTR: 32037.14.aps.74.20250350
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  • 非晶态材料二氧化铪在微电子器件中具有广泛应用, 理解其微观导热机制对于提升电子器件的性能和可靠性至关重要. 以往的研究大多基于分子动力学和单一准简谐格林-久保方法, 难以准确考虑低频振动模式的导热贡献. 本文基于准简谐格林-久保理论, 结合流体动力学外推法, 对不同有序度的非晶二氧化铪结构的热输运机制进行全面研究. 该方法可有效克服单一准简谐格林-久保方法中的有限尺寸问题. 理论预测表明, 非晶二氧化铪的热导率与微观结构有序度呈现弱相关性. 基于模态分析表明, 中低频振动模式对热导率具有显著贡献, 是单一准简谐格林-久保方法低估非晶二氧化铪热导率的主要原因. 同时, 本文基于非谐动态结构因子分离了传播子和扩散子对非晶二氧化铪导热的贡献, 计算表明扩散子在所有非晶二氧化铪结构导热中均占据主导作用. 然而, 传播子的导热贡献仍不可忽略, 其占比可高达20%以上, 且随着有序度的增大而增大.

     

    Amorphous hafnia (a-HfO2) has attracted considerable attention due to its excellent dielectric properties and broad applicability in the electronic industry. Considering that the self-heating is becoming the bottleneck for the performance and reliability of microelectronic devices, it is necessary to clarify the thermal transport mechanism in a-HfO2. The microstructures of a-HfO2 can be significantly changed during the fabrication process, whose effects on thermal transport remain to be revealed. Here, we conduct a comprehensive investigation of thermal transport in a-HfO2 based on the quasi-harmonic Green-Kubo (QHGK) theory combined with hydrodynamic extrapolation. The calculation scheme fully considers the contributions from low-frequency vibrational modes, overcoming the drawbacks of finite size in the single QHGK method and molecular dynamics simulation. It is found that the thermal conductivity (κ) of a-HfO2 is weakly related to its degree of order. The amorphous structures with slower quenching speed and higher degree of order have higher thermal conductivities due to their slightly larger relaxation times. Modal analyses show that the mid- and low-frequency vibrational modes have significant contributions to thermal transport in a-HfO2, which is the main reason for the underestimation of the κ in other methods. Based on the anharmonic dynamic structure factor, we further separate the contributions of two fundamental heat carriers in amorphous materials: propagons and diffusons. It is found that diffusons dominate the κ in all a-HfO2 structures. Nevertheless, the contribution of the propagons is non-negligible, accounting for more than 20% and increasing with the degree of structural ordering. This study provides new insights into the microscopic mechanisms and guidance for manipulating thermal transport in a-HfO2.

     

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