Modeling the interface between crystalline silicon and silicon oxide polymorphs

Abstract

AbstractStructures of interfaces between crystalline silicon and several polymorphes of crystalline silicon oxides were modeled by molecular dynamics (MD) with Reax force field. MD and annealing procedures were conducted in order to create the most plausible interface structure. As the measure of stability of the interface, the energies of selected subsystems, were calculated. The interface between silicon and β‐cristobalite turned out to have an amorphous arrangement of atoms. In all other interfaces, the crystalline order is preserved with defects in form of dislocated oxygen atoms. The interfaces between silicon and tridymite are the most ordered and energetically the most stable, but with the highest strain in the silicon layer.