Quantum chemical study of reaction path for NH !a& with SiH,

One of the methods of producing silicon nitride layer over the Si surface is the chemical vapor deposition (CVD). Little is known about the mechanism of this nitridation reaction not only on the surface but also in the gas phase. In this paper, we focus our attention on the gas phase reaction between singlet NH (aid) and SiH,. Applying the quantum chemical method, we have found, in addition to a complex formation that is thermodynamically most probable, the other reaction pathways, which agree quite well with the experimental observation that the product ratio for NH, is unexpectedly low.