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Title: Surface stability and the selection rules of substrate orientation for optimal growth of epitaxial II-VI semiconductors

The surface structures of ionic zinc-blende CdTe (001), (110), (111), and (211) surfaces are systematically studied by first-principles density functional calculations. Based on the surface structures and surface energies, we identify the detrimental twinning appearing in molecular beam epitaxy (MBE) growth of II-VI compounds as the (111) lamellar twin boundaries. To avoid the appearance of twinning in MBE growth, we propose the following selection rules for choosing optimal substrate orientations: (1) the surface should be nonpolar so that there is no large surface reconstructions that could act as a nucleation center and promote the formation of twins; (2) the surface structure should have low symmetry so that there are no multiple equivalent directions for growth. These straightforward rules, in consistent with experimental observations, provide guidelines for selecting proper substrates for high-quality MBE growth of II-VI compounds.
Authors:
 [1] ;  [2] ; ; ; ; ;  [1] ;  [3]
  1. National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
  2. (United States)
  3. Department of Physics & Astronomy, and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606 (United States)
Publication Date:
OSTI Identifier:
22482200
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 107; Journal Issue: 14; Other Information: (c) 2015 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; CADMIUM TELLURIDES; DENSITY FUNCTIONAL METHOD; MOLECULAR BEAM EPITAXY; NUCLEATION; ORIENTATION; SELECTION RULES; SEMICONDUCTOR MATERIALS; STABILITY; SUBSTRATES; SURFACE ENERGY; SURFACES; SYMMETRY; TWINNING; ZINC SULFIDES