Atomic simulation of thermal fluctuation (ripples) in constrained single-layer MoS2 membranes

ML Li and JY Hu and YL Wan and HL Huang and J Luo and WD Wang, COMPUTATIONAL MATERIALS SCIENCE, 131, 286-292 (2017).

DOI: 10.1016/j.commatsci.2017.02.008

Molecular dynamics simulations based on reactive empirical bond order potentials are performed to investigate the attributes of the thermally agitated ripples in single-layer molybdenum disulfide (SLMoS2) membranes, including the vibrational mode and the height fluctuation. The effects of aspect ratio, type and shape of boundary conditions, and chirality, on the attributes of the ripples are mainly concerned. The aspect ratio has a major influence on the vibrational mode of the ripples for rectangular SLMoS2 membranes. Most of the effect of chirality is concentrated on the height fluctuation for the slender SLMoS2 nanoribbons due to inducing different number of ripples. The types of boundary conditions is shown to have minor influence on the vibrational mode and height fluctuation for the rectangular SLMoS2 membranes. Only high-order resonant mode is thermally agitated in SLMoS2 nanosheets with circular boundary conditions. The height fluctuation in most of SLMoS2 membranes increases with increasing the temperature, which is consistent with the elastic theory of membrane. The work can be useful for the application of strain engineering in SLMoS2 nanodevices. (C) 2017 Elsevier B.V. All rights reserved.

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