Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties

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Mobaraki A., Kandemir A., YAPICIOĞLU H., GÜLSEREN O., SEVİK C.

COMPUTATIONAL MATERIALS SCIENCE, cilt.144, ss.92-98, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 144
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.commatsci.2017.12.005
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.92-98
  • Anahtar Kelimeler: Interatomic potential, Transition metal dichalcogenides, Thermal conductivity, Spectral energy density, TEMPERATURE-DEPENDENT RAMAN, MOLECULAR-DYNAMICS SIMULATIONS, TOTAL-ENERGY CALCULATIONS, FIELD-EFFECT TRANSISTORS, AUGMENTED-WAVE METHOD, SINGLE-LAYER MOS2, IRREVERSIBLE-PROCESSES, BASIS-SET, ANHARMONICITY, CONDUCTIVITY
  • Anadolu Üniversitesi Adresli: Evet

Özet

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.