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.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Pages: 322 - 325
Industry sectors: Advanced Materials & Manufacturing | Sensors, MEMS, Electronics