Not long ago, we developed a theoretical model to describe a set of chemical reactions that can potentially occur during the process of obtaining Silicon Rich Oxide (SRO) films, an off stoichiometry material, notwithstanding the technique used to grow such films. In order to elucidate the physical chemistry properties of such material, we suggested the chemical reactions that occur during the process of growing of SRO films in particular for the case of the Low Pressure Chemical Vapor Deposition (LPCVD) technique in the aforementioned model. The present paper represents a step further with respect to the previous (published) work, since it is dedicated to the calculation by Density Functional Theory (DFT) of the optical and electronic properties of the as-grown and annealed SRO structures theoretically predicted on the basis of the previous work. In this work, we suggest and evaluate either some types of molecules or resulting nanostructures and we predict theoretically, by applying the DFT, the contribution that they may have to the phenomenon of luminescence (PL), which is experimentally measured in SRO films. We evaluated the optical and electronic properties of both the as-grown and the annealed structures.
Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials