Substrate-dependence of monolayer MoS2 thermal conductivity and thermal boundary conductance

Abstract

The thermal properties of two-dimensional (2D) materials, such as MoS2, are known to be affected by interactions with their environment, but this has primarily been studied only with SiO2 substrates. Here, we compare the thermal conductivity (TC) and thermal boundary conductance (TBC) of monolayer MoS2 on amorphous (a-) and crystalline (c-) SiO2, AlN, Al2O3, and h-BN monolayers using molecular dynamics. The room temperature, in-plane TC of MoS2 is ∼38 Wm−1 K−1 on amorphous substrates and up to ∼68 Wm−1 K−1 on crystalline substrates, with most of the difference due to substrate interactions with long-wavelength MoS2 phonons (<2 THz). An h-BN monolayer used as a buffer between MoS2 and the substrate causes the MoS2 TC to increase by up to 50%. Length-dependent calculations reveal TC size effects below ∼2  μm and show that the MoS2 TC is not substrate- but size-limited below ∼100 nm. We also find that the TBC of MoS2 with c-Al2O3 is over twice that with c-AlN despite a similar MoS2 TC on both, indicating that the TC and TBC could be tuned independently. Finally, we compare the thermal resistance of MoS2 transistors on all substrates and find that MoS2 TBC is the most important parameter for heat removal for long-channel (>150 nm) devices, while TBC and TC are equally important for short channels. This work provides important insights for electro-thermal applications of 2D materials on various substrates.