Towards a first-principles simulation and current-voltage characteristic of atomistic metal-oxide–semiconductor structures

We describe a theoretical approach to transport and a potentially valuable scheme for screening gate dielectric materials. Realistic structural models of the Si-dielectric interface are employed for $\mathrm{Si}-{\mathrm{SiO}}_2-\mathrm{Si}$ model metal-oxide–semiconductor (MOS) structures. The leakage current for a 1.02-nm MOS structure is calculated from first principles using Landauer’s ballistic transport approach and ab inito molecular-dynamic simulation. The calculated leakage currents agree with most recent experimental data.