First-principles study of the Young's modulus of Si ⟨001⟩ nanowires

We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si < 001 > anowires. The nanowires are taken to have predominantly {100} surfaces, with small {110} facets. The Young's modulus, the equilibrium length, and the residual stress of a series of prismatic wires are found to have a size dependence that scales like the surface area to volume ratio for all but the smallest wires. We analyze the physical origin of the size dependence and compare the results to two existing models.