(Invited) Applications of the Hakoniwa Method to Impurity Atoms Wandering Inside Si Wafers

Abstract

In this presentation, we review applications for Si-related materials by utilizing the Hakoniwa method, an approach that predicts material properties on the basis of statistical thermodynamics and ab initio calculations. This method describes the behavior of Cu/Fe atoms in B-doped Si crystals. The target material (inside Si wafers) is not uniform and therefore needed to be described in a local circumstance around wandering impurity atoms inside the wafers in order to estimate compatible values with the experiments. Further descriptions are also discussed to estimate Cu/O solubility. These all approaches are spatial-averaged from the viewpoint of statistical thermodynamic treatments. Expanding the Hakoniwa method to a time-averaged approach for the SiO2/Si interface can provide a novel description of oxidizing reactions in the SiO2/Si interface and enable estimation of the interface state density.