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Title: Titanium in silicon: Lattice positions and electronic properties

Secondary ion mass spectroscopy (SIMS) and deep level transient spectroscopy measurements were carried out on Czochralski (Cz)- and float-zone-grown (FZ) Si crystals, which were implanted with Ti ions and annealed in the temperature range 600–900 °C. The electrical behavior of Ti atoms is found to be different in Cz- and FZ-Si annealed at 650 °C, although the Ti SIMS profiles are similar. It is argued that interstitial Ti atoms (Ti{sub i}) in FZ-Si crystals interact with implantation-induced vacancies and take a substitutional position (Ti{sub s}). No energy levels which can be assigned to Ti{sub s} have been detected in this work or in previous experimental literature. However, previous calculations suggest that Ti{sub s} is a deep acceptor in Si. We show from density functional calculations that by taking proper account of interactions within the d-shell of the Ti impurity the electronic structure of Ti{sub s} has no levels in the band gap. The calculations show that Ti{sub i} is more energetically favorable than Ti{sub s} and that Ti{sub i} binds more strongly to the silicon vacancy than interstitial oxygen does, explaining the observed differences between FZ- and Cz-irradiated materials.
Authors:
; ; ;  [1] ; ;  [2]
  1. Photon Science Institute, The University of Manchester, Manchester M13 9PL (United Kingdom)
  2. Department of Physics and I3N, University of Aveiro, 3810-193 Aveiro (Portugal)
Publication Date:
OSTI Identifier:
22262597
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 15; 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; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANNEALING; CRYSTALS; DEEP LEVEL TRANSIENT SPECTROSCOPY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ENERGY LEVELS; ION MICROPROBE ANALYSIS; MASS SPECTROSCOPY; SILICON; TITANIUM; TITANIUM IONS; VACANCIES