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-SiO2-Si and Si-SiON-SiO2-Si model metal-oxide-semiconductor (MOS) structures. We use ballistic transport approach to investigate the low bias leakage through these ultra-thin dielectric layers. We investigate the thermodynamic stability of the SrTiO3-Si interface, and present the first ab-initio study of the structure and electronic properties of crystalline HfO2.