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Thermal Transport Mechanism of Amorphous HfO2: A Molecular Dynamics Based Study

  • Nano/Microscale Heat Conduction
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Abstract

Amorphous hafnium dioxide (a-HfO2) has attracted increasing interest in the application of semiconductor devices due to its high dielectric constant. However, the thermal transport properties of a-HfO2 are not well understood, which hinders its potential application in electronics. In this work, we systematically investigate the thermal transport property of a-HfO2 using the molecular dynamics method. The non-equilibrium molecular dynamics simulations reveal that the thermal conductivity of a-HfO2 is length-dependent below 100 nm. Spectrally decomposed heat current further proves that the thermal transport of propagons and diffusons is sensitive to the system length. The thermal conductivity is found to increase with temperature using Green-Kubo mode analysis. We also quantify the contribution of each carrier to the thermal conductivity at different temperatures. We find that propagons are more important than diffusons in thermal transport at low temperatures (<100 K). In comparison, diffusons dominate heat transport at high temperatures. Locons have negligible contribution to the total thermal conductivity.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (NSFC) (No. 12104291) and (No. 51676121). The computations are carried out on the π 2.0 cluster supported by the Center for High Performance Computing at Shanghai Jiao Tong University. The authors thank Dr. FAN Zheyong from Aalto University for useful discussions.

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  1. University of Michigan-Shanghai Jiao Tong University Joint Institute, Shanghai Jiao Tong University, Shanghai, 200240, China

    Honggang Zhang, Han Wei & Hua Bao

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  1. Honggang Zhang
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  2. Han Wei
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Correspondence to Hua Bao.

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Zhang, H., Wei, H. & Bao, H. Thermal Transport Mechanism of Amorphous HfO2: A Molecular Dynamics Based Study. J. Therm. Sci. 31, 1052–1060 (2022). https://doi.org/10.1007/s11630-022-1626-5

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  • DOI: https://doi.org/10.1007/s11630-022-1626-5

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