Effects of Suboxide Layers on the Electronic Properties of Si(100)/SiO₂ Interfaces: Atomistic Multi-scale Approach

Byung-Hyun Kim, Gyubong Kim, Kihoon Park, Mincheol Shin, Yong-Chae Chung, Kwang-Ryeol Lee
 

A multi-scale approach connecting the atomistic process simulations to the device-level simulations has been applied to the Si(100)/SiO₂ interface system. The oxidation of Si(100) surface was simulated by the atomic level molecular dynamics, the electronic structure of the resultant Si/suboxide/SiO₂ interface was then obtained by the first-principles calculations, and finally, the leakage currents through the SiO₂ gate dielectric were evaluated, with the obtained interface model, by the non-equilibrium Green’s function method. We have found that the suboxide layers play a significant role for the electronic properties of the interface system and hence the leakage current through the gate dielectric.