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Keywords:

  • 71.15.Mb;
  • 73.20.At;
  • 73.40.Gk;
  • 73.40.Qv

Abstract

Density functional theory simulation results of the atomic structure at the Si–SiO2 interface implies a non-abrupt transition of the band-gap within the oxide. The depth of the transition, 2–6 Å, is comparable to the approximately 1 nm oxide thickness in nano-CMOS devices, and is expected to affect their characteristics. Using hierarchical simulation approach, we combine for the first time ab-initio density functional theory simulations of the interface, with self-consistent Poisson–Schrödinger one-dimensional device simulations, and estimate the impact of interface band-gap transition on the inversion layer quantisation, capacitance, and tunnelling characteristics of a metal–oxide–semiconductor structure. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)