Tuning shear mechanical properties and tensile strength anisotropy of monolayer black phosphorene: A molecular dynamics study

SM Hatam-Lee and H Peer-Mohammadi and A Rajabpour, MATERIALS TODAY COMMUNICATIONS, 26, 101796 (2021).

DOI: 10.1016/j.mtcomm.2020.101796

Black phosphorene is one of the best two-dimensional nanostructures with brilliant electrical and physical properties that has been gathering lots of attention. Although phosphorene is an anisotropic two- dimensional material, which means it will behave differently in two different directions, it shows relatively similar mechanical behavior under shear loading. In this study, molecular dynamics simulation is employed to predict the correlation between the mechanical properties of phosphorene under the tensile and shear loading in terms of the point and linear defects. It is found that the linear defect along armchair direction could significantly decrease the anisotropy in Young's modulus while it has a negligible effect on shear one. These results can be used to predict the mechanical properties of the pristine and defected forms of 2D black phosphorene under the tensile and shear loads for potential applications in a wide range of areas.

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