Molecular Dynamics Study of Adhesion Energy between H-Terminated Silicon Surfaces in Liquid Environments
Year: 2026
Type: article
Abstract: Solid particles must be removed from silicon wafer surfaces during semiconductor wet-cleaning processes. In this study, the work of adhesion between two hydrogen-terminated crystalline silicon substrates was calculated in non-liquid, water, and isopropyl alcohol (IPA) environments using molecular dynamics simulations. In the non-liquid environment, the work of adhesion for an isolated upper substrate placed on a wider lower substrate increased with increasing upper-substrate size. In contrast, it was nearly independent of substrate size when both substrates extended across periodic boundaries without exposed side surfaces. Expressing the work of adhesion for the isolated upper substrates as a function of reciprocal substrate length enabled extrapolation of the size-independent work of adhesion. Subsequently, this approach was extended to liquid environments. As the upper substrate was separated from the lower substrate to evaluate the separation work, liquid molecules entered the gap between the substrates. While forming molecular layers that lifted the upper substrate, the liquid molecules generated attractive interactions that resisted further separation. As a result of this balance, the size-independent work of adhesion was slightly smaller in water but larger in IPA than in the non-liquid environment. Our results provide molecular-level guidance for selecting appropriate liquid and surface conditions in semiconductor wet-cleaning.
Source: ECS Advances
Authors: Hirofumi Tabe, Ryuichi Seki,, Naozumi Fujiwara
Institution: SCREEN Semiconductor Solutions Co., Ltd. (Japan)
Language: English
Subfield: Mechanics of Materials
Field: Engineering
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,500
OpenAlex ID: W7204925469