Towards a first-principles simulation and current-voltage characteristic of atomistic metal-oxide–semiconductor structures
نویسندگان
چکیده
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 Si-SiO2-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.
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