Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 144, Issue -, Pages 92-98Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2017.12.005
Keywords
Interatomic potential; Transition metal dichalcogenides; Thermal conductivity; Spectral energy density
Categories
Funding
- Scientific and Technological Research Council of Turkey [TUBITAK-115F024]
- Anadolu University [BAP-1407F335, BAP-1705F335]
- BAGEP Award of the Science Academy
Ask authors/readers for more resources
In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles. (C) 2017 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available