Atomistic model structure of the Si(1 0 0)–SiO2 interface from a synthesis of experimental data

We introduce an atomistic model structure of the Si(1 0 0)–SiO2 interface which incorporates atomic-scale information from a variety of experimental probes. The interface model consists of a disordered, topologically perfect oxide network matching the Si substrate without coordination defects. The transition region on the substrate side shows a disordered bonding pattern extending over about two monolayers and including several in-plane Si–Si dimers. On the oxide side, the suboxide matches the amount, the distribution and the location of partially oxidized Si atoms found in photoemission experiments. The mass density profile is in accord with X-ray reflectivity data. Silicon distortions in directions both parallel and perpendicular to the interface show good agreement with ion scattering experiments. # 2004 Elsevier B.V. All rights reserved.