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Title: Charge transition levels of oxygen, lanthanum, and fluorine related defect structures in bulk hafnium dioxide (HfO{sub 2}): An ab initio investigation

Intrinsic defect structures and impurity atoms are one of the main sources of leakage current in metal-oxide-semiconductor devices. Using state of the art density functional theory, we have investigated oxygen, lanthanum, and fluorine related defect structures and possible combinations of them. In particular, we have calculated their charge transition levels in bulk m-HfO{sub 2}. For this purpose, we have developed a new scaling scheme to account for the band gap underestimation within the density functional theory. The obtained results are able to explain the recent experimental observation of a reduction of the trap density near the silicon valence band edge after NF{sub 3} treatment and the associated reduction of the device degradation.
Authors:
; ;  [1] ;  [2] ;  [3] ;  [4]
  1. AQomputare GmbH, Annabergerstr. 240, 09125 Chemnitz (Germany)
  2. Faculty of Electrical Engineering, K. N. Toosi University of Technology, 16317-14191 Tehran (Iran, Islamic Republic of)
  3. Institut für Physik, Technische Universität Illmenau, 98693 Illmenau (Germany)
  4. Globalfoundries Dresden, Wilschdorfer Landstr. 101, 01109 Dresden (Germany)
Publication Date:
OSTI Identifier:
22490732
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 24; 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; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; DENSITY FUNCTIONAL METHOD; FLUORINE; HAFNIUM OXIDES; IMPURITIES; LANTHANUM; LEAKAGE CURRENT; NITROGEN FLUORIDES; OXYGEN; SEMICONDUCTOR DEVICES; SILICON; TRAPS; VALENCE