A Quantum Chemical Exploration of SiC Chemical Vapor Deposition

Abstract: SiC is a wide bandgap semiconductor with many attractive properties. It hasattracted particular attentions in the areas of power and sensor devices as wellas biomedical and biosensor applications. This is owing to its properties suchas large bandgap, high breakdown electric field, high thermal conductivitiesand chemically robustness. Typically, SiC homoepitaxial layers are grownusing the chemical vapor deposition (CVD) technique. Experimental studiesof SiC CVD have been limited to post-process measuring of the layer ratherthan in situ measurements. In most cases, the observations are presented interms of input conditions rather than in terms of the unknown growth conditionnear the surface. This makes it difficult to really understand the underlyingmechanism of what causes the features observed experimentally. Withhelp of computational methods such as computational fluid dynamic (CFD)we can now explore various variables that are usually not possible to measure.CFD modeling of SiC CVD, however, requires inputs such as thermochemicalproperties and chemical reactions, which in many cases are not known. In thisthesis, we use quantum chemical calculations to provide the missing detailscomplementary to CFD modeling.We first determine the thermochemical properties of the halides and halohydridesof Si and C species, SiHnXm and CHnXm, for X being F, Cl and Brwhich were shown to be reliable compared to the available experimentaland/or theoretical data. In the study of gas-phase kinetics, we combine ab initiomethods and DFTs with conventional transition state theory to derive kineticparameters for gas phase reactions related to Si-H-X species. Lastly, westudy surface adsorptions related to SiC-CVD such as adsorptions of small CHand Si-H-X species, and in the case of C-H adsorption, the study was extendedto include subsequent surface reactions where stable surface productsmay be formed.