Stress-induced nano-oxidation of silicon by diamond-tip in moisture environment: A hybrid quantum-classical simulation study

Abstract

This paper reports a numerical simulation study about the chemical reactions of a nanosized water droplet inserted between H-terminated Si(001) surface and a nanosized, H-terminated diamond-tip when the tip is either slid on or pushed to the surface. The hybrid quantum-classical simulation method, in which the quantum region described with the density-functional theory is embedded in the total system of classical atoms, is used to perform the simulation runs in realistic settings. A feature to select the quantum region adaptively during the run is added to trace the time evolution of the contact area of the tip and surface. When the tip pushes the water droplet, while the Si surface interacts weakly with the water molecule, the tip draws a water molecule from the droplet into a unique metastable state in close proximity to the end of the tip. When the tip is further slid on or pushed to the Si surface, the water molecule in the metastable state decomposes due to high stresses concentrated at the contact area and oxidizes the surface if the molecule is trapped in a dimple structure of the surface. On the other hand, if the water molecule finds enough space between the tip and surface, it runs away without changing the bonding characteristics of both tip and surface.