Molecular dynamics study of orientation-dependent tensile properties of Si nanowires with native oxide: surface stress and surface energy effects

Abstract

Molecular dynamics (MD) simulations are employed to investigate the influence of native oxide layer on the mechanical properties of Si nanowires (NWs) through analyzing surface stress and surface energy effect. This work studies the tensile response of Si NWs along <100> and <110> crystal orientations. MD results are compared with the traditional core-shell model on the estimation of the modulus of elasticity of Si NWs with a native oxide layer. Density functional theory (DFT) methods are used to verify MD results on the surface energy calculations. Surface stress and surface elastic constants are studied for native oxide surface using MD simulations and compared with unreconstructed surfaces. In this work, the role of native oxide is addressed to understand the difference between experimental and computational findings on the modulus of elasticity of Si NWs.