Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics

We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( κ) of the considered crystal is predicted to be κ x x = 25.69 W m − 1 K − 1 and κ y y = 42.38 W m − 1 K − 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated κ variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations.