Atomistic simulation of Si/SiO2 interfaces

Atomistic models of the Si(1 0 0)/SiO2 interface were generated using a classical reactive force field, and subsequently optimized using density functional theory. The interfaces consist of amorphous oxide bound to crystalline silicon substrate. Each system has a sub-oxide layer of partially oxidized silicon atoms at the interface, and a distribution of oxygen-deficient centers in the oxide. Both periodic and slab configurations are considered.