Investigation of the Bending Behavior in Silicon Nanowires: A Nanomechanical Modeling Perspective

Abstract

Nanowires (NWs) play a crucial role across a wide range of disciplines such as nanoelectromechanical systems, nanoelectronics and energy applications. As NWs continue to reduce in dimensions, their mechanical properties are increasingly affected by surface attributes. This study conducts a comprehensive examination of nanomechanical models utilized for interpreting large deformations in the bending response of silicon NWs. Specifically, the Heidelberg, Hudson, Zhan, SimpZP and ExtZP nanomechanical models are explored regarding their capability to predict the elastic properties of silicon NWs with varying critical dimensions and crystal orientations. Molecular dynamics simulations are employed to model silicon NWs with unreconstructed surface states. The calculation of intrinsic stresses and the methodology for quantifying surface properties, including surface stresses and surface elasticity constants, are carried out using atomistic modeling. The findings reveal significant disparities of up to 100[Formula: see text]GPa among nanomechanical models in interpreting a singular force-deflection response obtained for a silicon NW. Inadequate consideration of surface and intrinsic effects in nanomechanical modeling of NWs leads to substantial variability in their mechanical properties. This investigation yields valuable insights into the surface characteristics of silicon NWs, thereby enhancing our understanding of the essential role played by nanomechanical models in the intricate interpretation of mechanical properties at the nanoscale.

An analytical-atomistic model for elastic behavior of silicon nanowires

“…In this study, MD simulations are conducted using the modified Stillinger-Weber (m-SW) [28] and Tersoff-Munetoh (TM) [29] interatomic potentials. Compared to other potentials utilized for the modeling of Si and oxygen interactions, these two were found to be optimum for capturing the elastic properties of Si NWs with a native oxide surface layer [12,19,30,31]. Si NWs in different crystal orientations and with a diameter, (D), in the range of 4 nm-8 nm (as an indication of CD) are considered.…”