Reaxff MD Analysis of Substrate Material Properties into Oxide Films during Thermal Oxidation Process of Group IV Semiconductor Materials

Oxide films used in semiconductor devices have attracted much attention because they can protect substrate surfaces from impurities and suppress current loss. In recent years, there have been growing expectations for oxide film formation on Ge substrate materials, which have a uniquely high hole mobility among group IV semiconductor materials. We have investigated an efficient oxide film formation method using reactive molecular dynamics (ReaxFF MD) simulation. We focused on dissociation, the initial step of oxidation, and confirmed how easily dissociation occurs. To search for conditions that promote dissociation, we checked the dangling bound density and adsorption angle on the substrate surface. The wider space between dimers on the Ge substrate may result in a shallower O 2 adsorption angle. This increases the dissociation rate because each of the two O 2 atoms is more likely to bond to the substrate.