Effect of Side Surface Orientation on the Mechanical Properties of Silicon Nanowires: A Molecular Dynamics Study

XR Zhuo and HG Beom, CRYSTALS, 9, 102 (2019).

DOI: 10.3390/cryst9020102

We investigated the mechanical properties of <100>-oriented square cross-sectional silicon nanowires under tension and compression, with a focus on the effect of side surface orientation. Two types of silicon nanowires (i.e., nanowires with four 100 side surfaces and those with four 110 side surfaces) were simulated by molecular dynamics simulations at a temperature of 300 K. The deformation mechanism exhibited no dependence on the side surface orientation, while the tensile strength and compressive strength did. Brittle cleavage was observed under tension, whereas dislocation nucleation was witnessed under compression. Silicon nanowires with 100 side surfaces had a lower tensile strength but higher compressive strength. The effect of side surface orientation became stronger as the nanowire width decreased. The obtained results may provide some insight into the design of silicon-based nano-devices.

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