Ion scattering simulations of the Si(100)- SiO2 interface

Angelo Bongiorno, Alfredo Pasquarello, Mark S. Hybertsen, Leonard C Feldman

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We carry out ion scattering simulations to investigate the nature of the transition region at the Si(100)- SiO2 interface. Ion scattering experiments performed in the channeling geometry provide us with a genuine interfacial property, the excess Si yield, resulting from distortions in the Si substrate and from Si atoms in intermediate oxidation states. To interpret the ion scattering data, we first generate a series of model structures for the interface by applying sequentially classical molecular dynamics and density-functional relaxation methods. These models reproduce atomic-scale features consistent with a variety of available experimental data. Then, we design a classical scheme to perform ion scattering simulations on these model interfaces. In our study, we separate the excess Si yield obtained from experiments in two distinct contributions. First, Si atoms in intermediate oxidation states account for ∼25% of the excess Si yield, a contribution that is fully determined by the population of suboxide determined from photoemission data. The remaining ∼75% of the excess Si yield characterizes the amount of lateral distortion of the substrate Si layers in the vicinity of the Si(100)- SiO2 interface. The comparison between calculated and experimental excess Si yields indicates that the distortions propagating from the interface into the Si substrate are consistent with interfacial transition structures extending over more than two Si layers, eventually including a disordered bonding pattern. Nearly abrupt interfaces induce distortions in the upper layers of the Si substrate which are insufficient for reproducing the experimental excess Si yields.

Original languageEnglish
Article number075316
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume74
Issue number7
DOIs
Publication statusPublished - 2006

Fingerprint

ion scattering
Scattering
Ions
Substrates
simulation
Atoms
Oxidation
Photoemission
Model structures
Molecular dynamics
oxidation
Experiments
atoms
Geometry
photoelectric emission
molecular dynamics
geometry

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Ion scattering simulations of the Si(100)- SiO2 interface. / Bongiorno, Angelo; Pasquarello, Alfredo; Hybertsen, Mark S.; Feldman, Leonard C.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 74, No. 7, 075316, 2006.

Research output: Contribution to journalArticle

Bongiorno, Angelo ; Pasquarello, Alfredo ; Hybertsen, Mark S. ; Feldman, Leonard C. / Ion scattering simulations of the Si(100)- SiO2 interface. In: Physical Review B - Condensed Matter and Materials Physics. 2006 ; Vol. 74, No. 7.
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