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

Research output: Contribution to journalArticle

200 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

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molybdenum disulfides
thermal conductivity
mechanical properties
molecular dynamics
modulus of elasticity
simulation
axial strain
parameterization
chirality
crossovers
thermal stability
thermodynamic properties
melting
interactions
temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2) : Stillinger-Weber parametrization, mechanical properties, and thermal conductivity. / Jiang, Jin Wu; Park, Harold S.; Rabczuk, Timon.

In: Journal of Applied Physics, Vol. 114, No. 6, 064307, 14.08.2013.

Research output: Contribution to journalArticle

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