Structural difference of surface and sub-surface native oxides of evaporated amorphous silicon

Abstract

Evaporated amorphous silicon (a-Si) films, oxidized in air or O2 at room temperature, present two native oxides with different structures. The surface oxide is constructed from SiO4-tetrahedron structural units with a 110° O-Si-O angle, which is the common structural unit of stable silicon oxides. The internal oxide has a different structure having a 120° O-Si-O angle. The results of molecular orbital (MO) calculations for (SiO3)m− and (SiO4)n− anionic clusters support the presence of the two stable structures of silicon oxides and also reveal the importance of the ionic character of the oxidized sites.