Journal
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
Volume 217, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijheatmasstransfer.2023.124662
Keywords
twist engineering; molybdenum disulfide; anisotropic interfacial thermal transport; registry-dependent interlayer potential; non-equilibrium molecular dynamics; simulation
Categories
Ask authors/readers for more resources
This study investigates the thermal transport property of twisted molybdenum disulfide using molecular dynamics simulations. The results show that the cross-plane thermal conductivity is strongly affected by the interfacial twist angle, while the in-plane thermal conductivity is almost unaffected, indicating high anisotropy. Low-frequency phonons dominate the cross-plane and in-plane thermal conductivity of MoS2. Furthermore, the study reveals a significant size dependence for both cross-plane and in-plane thermal conductivities due to the influence of low-frequency phonons.
Thermal transport property of homogeneous twisted molybdenum disulfide (MoS2) is investigated using nonequilibrium molecular dynamics simulations with the state-of-art force fields. The simulation results demonstrate that the cross-plane thermal conductivity strongly depends on the interfacial twist angle, while it has only a minor effect on the in-plane thermal conductivity, exhibiting a highly anisotropic nature. A frequency decomposed phonon analysis showed that the cross-plane and in-plane thermal conductivity of MoS2 are dominated by the phonons with frequencies below 12.5 THz and 7.5 THz, respectively. As the interfacial twist angle increases, these low-frequency phonons significantly attenuate the phonon transport across the interface, leading to impeded cross-plane thermal transport. However, the in-plane phonon transport is almost unaffected, which allows for maintaining high in-plane thermal conductivity. Furthermore, our study revealed a strong size dependence for both cross-plane and in-plane thermal conductivities due to the influence of low-frequency phonons in MoS2. The maximum thermal conductivity anisotropy ratio is estimated as-400 for twisted MoS2 from our simulation, which is in the same order of magnitude as recent experimental results (-900). Our study highlights the potential of twist engineering as a tool for tailoring the thermal transport properties of layered materials.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available