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Title: Ab initio study of molecular and atomic oxygen on GeTe(111) surfaces

Oxidation of the phase-change material germanium telluride (GeTe) is an atomic-scale process of fundamental importance, as it is detrimental to the stability of GeTe-based data-storage devices. Here, we present comprehensive density-functional theory simulations of molecular and atomic oxygen in contact with GeTe(111) surfaces. Molecular O{sub 2} is predicted to readily adsorb on the Ge-terminated (111) surface; the pristine Te-terminated counterpart, by contrast, appears quite inert. The coverage-dependent adsorption of O atoms is then investigated, and based on these data, a surface phase diagram for GeTe(111)/O is constructed. These results afford a detailed, atom-resolved picture of the initial surface oxidation of GeTe, and they harmonize well with a previous X-ray photoelectron spectroscopy study on this very topic.
Authors:
 [1] ;  [1] ;  [2]
  1. Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen (Germany)
  2. (JARA-HPC), RWTH Aachen University (Germany)
Publication Date:
OSTI Identifier:
22402586
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DENSITY FUNCTIONAL METHOD; GERMANIUM TELLURIDES; MEMORY DEVICES; OXIDATION; OXYGEN; PHASE CHANGE MATERIALS; PHASE DIAGRAMS; SIMULATION; SURFACES; X-RAY PHOTOELECTRON SPECTROSCOPY