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The effects of phosphorus (P), one of the most common impurities in silicon (Si), on the mechanical responses of crystal Si (c-Si) under tension are investigated using molecular dynamics with a Modified Embedded Atom Method (MEAM) potential. Tensile tests at 300K are applied for bulk c-Si with uniformly distributed and aggregated P impurities, notched c-Si films with P doping on the crack tip or at the middle of the crack propagation path. For bulk c-Si, local defects come into being around P, then rapidly nucleate and propagate, finally lead to brittle fracture. The fracture threshold decreases as the concentration increases, no matter P atoms are uniformly distributed or regionally aggregated. However, for notched c-Si film, P can evidently enhance its fracture strength by blocking the origin and propagation of cracks. With regard to Si-based micro/nano structures, fracture usually starts from the surface, indicating that P impurities play a critical role on the surface.

Molecular Dynamics Investigation on the Phosphorus Doping Effects on the Mechanical Properties of Crystal Silicon