Authors: X. Zhang, L.R.C. Fonseca and A.A. Demkov
Affilation: Motorola Inc., United States
Pages: 322 - 325
Keywords: electron transport, scattering theory, density functional, aluminum, device physics, CMOS leakage
We describe a theoretical scheme to combine first-principles molecular dynamics simulation and non-perturbative scattering theory for transport calculations. We compare our approach with published results for electron transport through a single Al atom. The method is then applied to the Si/SiO2/Si MOS structure, where we analyze the correspondence between the localized defect states and the leakage current. For a 1.04 nm thick MOS structure we calculate a leakage current of 33 A/cm2, in excellent agreement with a measured value of 19 A/cm2.