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Phonon Thermal Properties of Heterobilayers with a Molecular Dynamics Study

  • ATPC 2019
  • Published:
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Abstract

Two-dimensional transition metal dichalcogenide materials, such as the heterobilayers by piling up the monolayers in out-of-plane direction, behave unique performances in applications of nanoelectronic components. In this work, the in-plane thermal conductivities of MoS2–MoSe2, MoS2–WS2, and MoS2–WSe2 heterobilayers are investigated with nonequilibrium molecular dynamics method by considering the effects of system dimensions, temperature, coupling strength, strain, and misorientation. The results show that the thermal conductivity decreases as the temperature rises from 100 K to 500 K. The effect of coupling strength on the thermal conductivity is not significant. Both strain and misorientation could result in a reduction in the thermal conductivity, and the effect of tensile strain is stronger than that of compressive strain. An analysis based on phonon spectral energy density is performed to further understand phonon thermal properties in heterobilayers. This work provides a fundamental basis for regulating thermal transport in two-dimensional heterobilayer-based nanoelectronics.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China under grant numbers of 51825604 and 51721004, and the 111 Project under Grant Number of B16038.

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Authors and Affiliations

  1. MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an, 710049, China

    M. Zhang, G. H. Tang, Y. F. Li & B. Fu

  2. Institute of Thermal Science and Technology, Shandong University, Jinan, 250061, China

    X. Y. Wang

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  1. M. Zhang
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  2. G. H. Tang
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  3. Y. F. Li
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  4. B. Fu
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Correspondence to G. H. Tang.

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Selected Papers of the 12th Asian Thermophysical Properties Conference.

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Zhang, M., Tang, G.H., Li, Y.F. et al. Phonon Thermal Properties of Heterobilayers with a Molecular Dynamics Study. Int J Thermophys 41, 57 (2020). https://doi.org/10.1007/s10765-020-02627-6

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  • DOI: https://doi.org/10.1007/s10765-020-02627-6

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