• About
  • Policies
  • What is open access
  • Library
  • Contact
Advanced search
      View Item 
      •   BUIR Home
      • Scholarly Publications
      • Faculty of Science
      • Department of Physics
      • View Item
      •   BUIR Home
      • Scholarly Publications
      • Faculty of Science
      • Department of Physics
      • View Item
      JavaScript is disabled for your browser. Some features of this site may not work without it.

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

      Thumbnail
      Embargo Lift Date: 2020-03-01
      View / Download
      1007.5 Kb
      Author(s)
      Mobaraki, Arash
      Kandemir, A.
      Yapıcıoğlu, H.
      Gülseren, Oğuz
      Sevik, C.
      Date
      2018
      Source Title
      Computational Materials Science
      Print ISSN
      0927-0256
      Publisher
      Elsevier
      Volume
      144
      Pages
      92 - 98
      Language
      English
      Type
      Article
      Item Usage Stats
      270
      views
      453
      downloads
      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.
      Keywords
      Interatomic potential
      Spectral energy density
      Thermal conductivity
      Transition metal dichalcogenides
      Permalink
      http://hdl.handle.net/11693/49849
      Published Version (Please cite this version)
      https://doi.org/10.1016/j.commatsci.2017.12.005
      Collections
      • Department of Physics 2550
      Show full item record

      Browse

      All of BUIRCommunities & CollectionsTitlesAuthorsAdvisorsBy Issue DateKeywordsTypeDepartmentsCoursesThis CollectionTitlesAuthorsAdvisorsBy Issue DateKeywordsTypeDepartmentsCourses

      My Account

      Login

      Statistics

      View Usage StatisticsView Google Analytics Statistics

      Bilkent University

      If you have trouble accessing this page and need to request an alternate format, contact the site administrator. Phone: (312) 290 2976
      © Bilkent University - Library IT

      Contact Us | Send Feedback | Off-Campus Access | Admin | Privacy