A Tight Binding Method Study of Optimized Si-SiO2 System

Abstract

A mixed method of molecular dynamics and tight binding is applied to a Si-cluster surrounded by SiO2 in order to study an influence of interfacial states on the band structure of the Si cluster. As a result, it is found that intrinsic interfacial states invade the band gaps of Si and SiO2 from the conduction band, which may suggest that the Si dot surrounded by SiO2 sounds metallic due to the interfacial states. This feature occurs while the size of the Si dot is less than at least 4 nm.