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Title: Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties
Authors: Mobaraki, Arash
Kandemir, Ali
Yapıcıoğlu, Haluk
Gülseren, Oğuz
Sevik, Cem
Keywords: Interatomic potential
Spectral energy density
Thermal conductivity
Transition metal dichalcogenides
Selenium compounds
Publisher: Elsevier Ltd.
Source: Mobaraki, A., Kandemir, A., Yapıcıoğlu, H., Gülseren, O., and Sevik, C. (2018). Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties. Computational Materials Science, 144, 92-98. doi:10.1016/j.commatsci.2017.12.005
Abstract: 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.
ISSN: 0927-0256
Appears in Collections:Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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