Combined Molecular Dynamics Simulations and Reaction Kinetics Study on Wettability of Trimethylsilyl Functionalized Silicon Surfaces

•Entangled atomistic simulations and kinetics studies used to investigate wettability•Surface coverage kinetics analyzed for TMS group on silanol-terminated Si surface•Systematic molecular modeling and dynamics used to study effect surface coverage•Physics underlying reaction between silanol & TMS studied using energetic analysis•Predicted temporal evolution of wettability over processing time is demonstrated As conventional solid-state silicon devices continue to shrink, even to the atomic level, greater understanding and more precise control of the surface interactions that occur during semiconductor manufacturing are required. The wettability of water molecules is one of the most fundamental physicochemical properties determining the performance of semiconductor manufacturing processes such as packaging, chemical mechanical polishing, and spin-coating. In this study, entangled atomistic simulations and reaction kinetics studies were used to investigate the ability to control the wettability of water molecules by grafting a trimethylsilyl (TMS) group onto a Si(100) surface. Thus, insight into the molecular interactions between water molecules and the interfacial substrate surface, as well as the optimal process conditions for hexamethyldisilazane (HMDS) deposition were obtained. First, a surface coverage kinetics study was performed for the TMS group on a silanol-terminated Si surface. Then, a systematic molecular modeling and molecular dynamics (MD) study was used to investigate the effect of the TMS-group surface coverage on the wettability of water molecules. Energetic analysis was used to examine the underlying physics of the surface reaction between the silanol and TMS groups. Finally, the predicted temporal evolution of the wettability of water molecules over the processing time was demonstrated. This will aid in understanding the fundamental relationship between the HMDS-treated surface and the wettability of water molecules, and in determining the optimal processing conditions for HMDS deposition. : [Display omitted]