Study of the interfacial structure between Si (100) and thermally grown SiO2 using a ball-and-spoke model

Structural models of the a-SiO2/(100)Si interface have been constructed using plastic balls and spokes to study the atomic scale structure of the thermally grown a-SiO2/(100)Si interface. Various properties of the models such as distortion energy, composition, and interface undulation have been estimated on the basis of the models. The results of the simulation indicate that the energetically favorable interface is not flat but undulated with (111) facets or has a transition region with partially oxidized Si atoms. High-resolution transmission electron microscopy images have also been simulated for the models.