Quantification of lattice thermal conductivity of two-dimensional semiconductors like MoS2 is necessary for the design of electronic and thermoelectric devices, but direct experimental measurements on free-standing samples is challenging. Molecular dynamics simulations, with appropriate corrections, can provide a reference value for thermal conductivity for these material systems. Here, we construct a new empirical forcefield of the Stillinger-Weber form, parameterized to phonon dispersion relations, lattice constants and elastic moduli and we use it to compute a material-intrinsic thermal conductivity of 38.1 W/m-K at room temperature and estimate a maximum thermal conductivity of 85.4 W/m-K at T = 200 K. We also identify that phonon scattering by the large isotopic mass distribution of Mo and S contributes a significant correction (>45%) to the thermal conductivity at low temperatures.
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Krishnamoorthy, A., Rajak, P., Norouzzadeh, P., Singh, D. J., Kalia, R. K., Nakano, A., & Vashishta, P. (2019). Thermal conductivity of MoS2 monolayers from molecular dynamics simulations. AIP Advances, 9(3). https://doi.org/10.1063/1.5085336