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Title: Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation

In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO{sub 2} and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature.
Authors:
; ;  [1] ; ;  [2] ;  [3] ; ;  [4]
  1. Department of Materials Science and Engineering and Institute for Combinatorial Discovery, Iowa State University, 2220 Hoover Hall, Ames, Iowa 50011 (United States)
  2. Department of Chemistry, PLASMANT Research Group, University of Antwerp, Universiteitsplein 1, B-2610 Wilrijk-Antwerp (Belgium)
  3. Department of Mechanical and Nuclear Engineering, Penn State University, University Park, Pennsylvania 16801 (United States)
  4. Department of Electrical Engineering, Stanford University, 420 Via Palou Mall, Stanford, California 94305 (United States)
Publication Date:
OSTI Identifier:
22395636
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; COMPARATIVE EVALUATIONS; CONCENTRATION RATIO; INTERFACES; LAYERS; MOLECULAR DYNAMICS METHOD; OXIDATION; OXYGEN; PROBES; RESOLUTION; SILICON; SILICON OXIDES; TEMPERATURE DEPENDENCE; TOMOGRAPHY