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

By Jin-Wu Jiang, Harold S. Park, Timon Rabczuk. 2013

346 citations recorded by the source corpus.

We present a parameterization of the Stillinger-Weber potential to describe the interatomic interactions within single-layer MoS2 (SLMoS2). 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.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/9a949769eeb45e0781c0e4ec9e53ef7dbae58d75

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In Materials Chemistry

1. Rui Huang
2. Teng Zhang
3. Huajian Gao
4. Harold S. Park
5. Yong Zhu
6. J. Bunch
7. K. Liechti
8. Evan J. Reed

Citations in the corpus

• Colloquium: Phononic thermal properties of two-dimensional materials (2017, neutral): “As a result, a weaker phonon-phonon scattering rate is observed in WS2, which yields a much higher thermal conductivity in WS2 than in MoS2.”
• A review on mechanics and mechanical properties of 2D materials—Graphene and beyond (2016, methodology): “For MD simulations, parameterization of empirical potentials for various 2D materials remains critical to accurately predict the elastic properties [66-70].”