Effects of suboxide layers on the electronic properties of Si(100)/SiO2 interfaces: Atomistic multi-scale approach

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 currents through the gate dielectric.The present research was financially supported by the Converging Research Center Program through the Ministry of Education, Science and Technology (2012K001314, 2012K001315). The authors gratefully acknowledge SR11000 supercomputing resources from the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University