Multi-Scale Computational Insights into SinH2n+1 Adsorption in SiH4/H2/Ar Plasma Environments

Abstract

In this study, we provide advanced computational insights into the reaction energetics, reaction pathways, surface state dependencies, and plasma density control associated with silicon deposition phenomena through detailed DFT calculations and plasma discharge simulations. Using SiH4/H2/Ar capacitively coupled plasma (CCP), we numerically investigate the dissociation and adsorption kinetics of SiH3 and Si2H5 on clean Si(001) and clean Si(111) surfaces, observing that Si2H5 exhibits higher surface reactivity than SiH3 on both surfaces. Additionally, we explore the distributions of plasma parameters within the SiH4/H2/Ar CCP by systematically varying the hydrogen concentration in the dilution gas. Under the same process conditions, the peak electron density in the 100% H2 case is reduced to one-tenth of that in the 100% Ar case. However, in the 100% H2 case, plasma parameters and key neutral species densities, such as H and SiH3, display greater uniformity. This extensive examination not only enhances the understanding of the deposition mechanism but also highlights the potential for advancing more efficient and controlled silicon deposition techniques. © 2025 Elsevier B.V.