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Title: The effects of surface bond relaxation on electronic structure of Sb{sub 2}Te{sub 3} nano-films by first-principles calculation

The effects of vertical compressive stress on Sb{sub 2}Te{sub 3} nano-films have been investigated by the first principles calculation, including stability, electronic structure, crystal structure, and bond order. It is found that the band gap of nano-film is sensitive to the stress in Sb{sub 2}Te{sub 3} nano-film and the critical thickness increases under compressive stress. The band gap and band order of Sb{sub 2}Te{sub 3} film has been affected collectively by the surface and internal crystal structures, the contraction ratio between surface bond length of nano-film and the corresponding bond length of bulk decides the band order of Sb{sub 2}Te{sub 3} film.
Authors:
; ; ;  [1] ;  [2] ;  [1] ;  [3]
  1. Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China)
  2. College of Modem Science and Technology, Jiliang University, Hangzhou, 310018 (China)
  3. (Singapore)
Publication Date:
OSTI Identifier:
22299617
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 4; Journal Issue: 10; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANTIMONY TELLURIDES; BOND LENGTHS; CONTRACTION; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; FILMS; RELAXATION; STABILITY; STRESSES; SURFACES; THICKNESS