Theoretical investigation of gate dielectrics

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-SiO/sub 2/-Si and Si-SiON-SiO/sub 2/-Si model metal-oxide-semiconductor (MOS) structures. We use a ballistic transport approach to investigate the low bias leakage through these ultrathin dielectric layers. We investigate the thermodynamic stability of the SrTiO/sub 3/-Si interface, and present the first ab-initio study of the structure and electronic properties of crystalline HfO/sub 2/.