Computational modeling of silicon nanoparticle synthesis

Particulate contamination formed by reactions of silicon-hydrogen species within silicon chemical vapor deposition processes is an important source of yield loss. On the other hand, intentional synthesis of silicon nanoparticles is of great interest because of the unique properties of nanostructured silicon. Thus, fundamental understanding of the various interconnected mechanisms involved in the particulate formation, such as gas phase and gas-surface phase kinetics and particle size/morphology evolution through nucleation, growth, coagulation and coalescence, is of great value in optimizing these processes. The first part of this work provides a framework for using gas phase kinetic mechanisms produced via automated mechanism generation software for the simulation of silicon nanoparticle formation. The second part focuses on developing a 1.5 dimensional aerosol model for the reaction zone of a laser driven aerosol reactor, which fully couples the silane decomposition chemistry, aerosol dynamics, and the fluid velocity/temperature field. The effects of operating conditions on particle product characteristics were investigated. copyright The Electrochemical Society.