Shear Instability in Nanoporous Si

Abstract

Elastic properties of nanoporous Si (np-Si), which is composed of bulk Si containing ordered, nanometer-sized cylindrical pores, are investigated based on first-principles density functional theory calculations. By separately varying the pore size and spacing, it is demonstrated that the elastic stiffness of np-Si under the shear strain perpendicular to the pore axis turns negative when the volume fraction of pores becomes greater than a critical value. The total energy calculations reveal that the negative values in the stiffness originate from the enhanced strain energy, which leads to significant rotation in bonds near the pore surface. Moreover, the high sensitivity of the elastic stiffness to shear induces a structural transformation in np-Si from tetragonal (D2d) to orthorhombic (C-2v) phase, which makes it necessary to properly take the effect of external strain due to substrates or electrical leads into account in np-Si-based applications.