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An Ab Initio RRKM/Master Equation Investigation of SiH4 and GeH4 Decomposition Kinetics Using a Kinetic Monte Carlo Approach

Though the unimolecular decompositions of SiH4 and GeH4 are important reaction steps for the CVD of Si and Ge, only few studies are available in the literature on their kinetics. In this work we investigated the decomposition of SiH4 and GeH4, as well as the reactions between SiH3 and GeH3 and H adopting a combined ab initio-RRKMmaster equation approach. Structures of reactants and transition states were determined at the B3LYP/aug-ccpVTZ level, while energies were calculated using coupled cluster theory with single and double excitations and perturbational estimate of triple excitations and extrapolated to infinite basis set using cc-pVTZ and ccpVQZ basis sets. The first reaction investigated was Silane decomposition, which can take place through two different reaction channels: