Authors
Jin-Wu Jiang, Harold S Park, Timon Rabczuk
Publication date
2013/8/14
Journal
Journal of Applied Physics
Volume
114
Issue
6
Publisher
AIP Publishing
Description
We present a parameterization of the Stillinger-Weber potential to describe the interatomic interactions within single-layer MoS 2 (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 SLMoS 2. We demonstrate the importance of the free edges on the mechanical and thermal properties of SLMoS 2 nanoribbons. Specifically, while edge effects are found to reduce the Young's modulus of SLMoS 2 nanoribbons, the free edges also reduce the thermal stability of SLMoS 2 nanoribbons, which may induce melting well below the bulk melt temperature. Finally, uniaxial strain is found to …
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