Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity

Jin Wu Jiang, Harold S. Park, Timon Rabczuk

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    350 Citations (Scopus)

    Abstract

    We present a parameterization of the Stillinger-Weber potential to describe the interatomic interactions within single-layer MoS2 (SLMoS 2). The potential parameters are fitted to an experimentally obtained phonon spectrum, and the resulting empirical potential provides a good description for the energy gap and the crossover in the phonon spectrum. Using this potential, we perform classical molecular dynamics simulations to study chirality, size, and strain effects on the Young's modulus and the thermal conductivity of SLMoS2. We demonstrate the importance of the free edges on the mechanical and thermal properties of SLMoS2 nanoribbons. Specifically, while edge effects are found to reduce the Young's modulus of SLMoS2 nanoribbons, the free edges also reduce the thermal stability of SLMoS2 nanoribbons, which may induce melting well below the bulk melt temperature. Finally, uniaxial strain is found to efficiently manipulate the thermal conductivity of infinite, periodic SLMoS2.

    Original languageEnglish
    Article number064307
    JournalJournal of Applied Physics
    Volume114
    Issue number6
    DOIs
    Publication statusPublished - 2013 Aug 14

    Bibliographical note

    Funding Information:
    The work was supported by the German Research Foundation (DFG). H.S.P. acknowledges support from the Mechanical Engineering Department of Boston University.

    ASJC Scopus subject areas

    • General Physics and Astronomy

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