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 κxx = 25.69 W m−1 K−1 and κyy = 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
We acknowledge the financial support received from the European Union’s Horizon 2020 Research and Innovation Program under Grant Agreement No. 793726 (TELIOTES—Thermal and electronic transport in inorganic–organic thermoelectric superlattices) and the support of the Supercomputing Center of Galicia (CESGA), where the calculations have been made. We also acknowledge financial support by the Ministerio de Economía, Industria y Competitividad (MINECO) under Grant No. FEDER-MAT2017-90024-P, the Severo Ochoa Centres of Excellence Program under Grant No. SEV-2015-0496, and the Generalitat de Catalunya under Grant No. 2017 SGR 1506. The authors acknowledge the fruitful discussions with Dr. Jesús Carrete Montaña at TU Wien.