On the primary process in the plasma-chemical and photochemical vapor deposition from silane. Mechanism of the radiative species SiH*(A 2Δ) formation

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Abstract
Ab initio molecular orbital–configuration‐interaction (CI) calculations at full valence CI level as well as at the SDTQ‐CI level on valence and Rydberg MOs were carried out on the potential energy hypersurfaces in the lower singlet states along one probable reaction path of the decomposition from SiH4 to 2SiH+2H+1H2. The result shows that there exists a one‐step decomposition route which forms the radiative species SiH*(A 2Δ) from SiH4 spontaneously. The adiabatic potential energy hypersurfaces following the reaction path explain straightforwardly various observations in the plasma‐ and photo‐CVD experiments of SiH4. The generation routes of SiH in other lower excited states were also clarified.