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Title: Initial stages of ITO/Si interface formation: In situ x-ray photoelectron spectroscopy measurements upon magnetron sputtering and atomistic modelling using density functional theory

Initial stages of indium tin oxide (ITO) growth on a polished Si substrate upon magnetron sputtering were studied experimentally using in-situ x-ray photoelectron spectroscopy measurements. The presence of pure indium and tin, as well as Si bonded to oxygen at the ITO/Si interface were observed. The experimental observations were compared with several atomistic models of ITO/Si interfaces. A periodic model of the ITO/Si interface was constructed, giving detailed information about the local environment at the interface. Molecular dynamics based on density functional theory was performed, showing how metal-oxygen bonds are broken on behalf of silicon-oxygen bonds. These theoretical results support and provide an explanation for the present as well as previous ex-situ and in-situ experimental observations pointing to the creation of metallic In and Sn along with the growth of SiO{sub x} at the ITO/Si interface.
Authors:
; ;  [1] ;  [2]
  1. SINTEF Materials and Chemistry, Forskningsveien 1, NO-0314 Oslo (Norway)
  2. University of Basel, Kingelbergstr. 82, CH-4056 Basel (Switzerland)
Publication Date:
OSTI Identifier:
22277964
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 8; Other Information: (c) 2014 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; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; INDIUM COMPOUNDS; INTERFACES; MOLECULAR DYNAMICS METHOD; SILICON; SILICON OXIDES; SPUTTERING; SUBSTRATES; TIN OXIDES; X-RAY PHOTOELECTRON SPECTROSCOPY