Tunable lattice thermal conductivity of twisted bilayer MoS2

We have studied the thermal conductivity (kappa) of layered MoS2, a typical member of the transition metal dichalcogenide (TMDC) materials, using fully atomistic molecular dynamics simulations and Boltzmann transport equation (BTE) based first principles methods. We investigate the tuning of the thermal conductivity with the twist angle between two layers and found a decreasing trend of kappa with the increase in the lattice constant of the moire superlattice. The thermal conductivity at twist angle theta = 21.78 degrees is found to be 72.03 W m(-1) K-1 and for an angle of 2.87 degrees, it reaches 54.48 W m(-1) K-1, leading to a 32% reduction in the thermal conductivity. We use first principles calculations based on the BTE for phonons to give a microscopic origin of the decrease in thermal conductivity through anharmonic phonon scattering events and also reaffirm the MD simulation results for the monolayer and bilayer.

Automated summary

In this study, the thermal conductivity of layered MoS2 was investigated using molecular dynamics simulations and first principles methods. It was found that the thermal conductivity decreases with increasing twist angle and lattice constant of the moire superlattice. The decrease in thermal conductivity was explained by anharmonic phonon scattering events through first principles calculations based on the BTE.