Abstract
We describe a theoretical methodology for screening potential gate dielectric materials. A recently proposed method for constructing realistic structural models of the Si-dielectric interface is used to generate the Si-SiO2-Si and Si-SiON-SiO2-Si model metal-oxide-semiconductor (MOS) structures. We discuss methods to estimate the valence band discontinuity at the corresponding interface. We use Landauer's ballistic transport approach to investigate the low bias leakage through these ultrathin dielectric layers.