Understanding the thermal properties of two-dimensional (2D) materials and devices is essential for thermal management of 2D applications. Here we perform molecular dynamics simulations to evaluate both the specific heat of MoS2 as well as the thermal boundary conductance (TBC) between one to five layers of MoS2 with amorphous SiO2 and between single-layer MoS2 and crystalline AlN. The results of all calculations are compared to existing experimental data. In general, the TBC of such 2D interfaces is low, below ~20 MWm−2K−1, due to the weak van der Waals (vdW) coupling and mismatch of phonon density of states (PDOS) between materials. However, the TBC increases with vdW coupling strength, with temperature, and with the number of MoS2 layers (which introduce additional phonon modes). These findings suggest that the TBC of 2D materials is tunable by modulating their interface interaction, the number of layers, and finding a PDOS-matched substrate, with important implications for future energy-efficient 2D electronics, photonics, and thermoelectrics.
@article{arxiv.1901.02447,
title = {Thermal Boundary Conductance of Two-Dimensional $MoS_{2}$ Interfaces},
author = {Saurabh V. Suryavanshi and Alexander J. Gabourie and Amir Barati Farimani and Eric Pop},
journal= {arXiv preprint arXiv:1901.02447},
year = {2019}
}