Thermal conductivity of MoS2 monolayers from molecular dynamics simulations Academic Article uri icon

abstract

  • 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.

published proceedings

  • AIP ADVANCES

author list (cited authors)

  • Krishnamoorthy, A., Rajak, P., Norouzzadeh, P., Singh, D. J., Kalia, R. K., Nakano, A., & Vashishta, P.

citation count

  • 20

complete list of authors

  • Krishnamoorthy, Aravind||Rajak, Pankaj||Norouzzadeh, Payam||Singh, David J||Kalia, Rajiv K||Nakano, Aiichiro||Vashishta, Priya

publication date

  • March 2019