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Title: A first-principles study of the electronic and structural properties of Sb and F doped SnO{sub 2} nanocrystals

We examine the electronic properties of Sb and F doped SnO{sub 2} nanocrystals up to 2.4 nm in diameter. A real-space pseudopotential implementation of density functional theory is employed within the local density approximation. We calculate electron binding energies and dopant formation energies as function of nanocrystal size, dopant concentration, and dopant species. Structural changes for different dopant species are also investigated. Our study should provide useful information for the design of transparent conducting oxides at the nanoscale.
Authors:
;  [1] ;  [2] ;  [3]
  1. Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States)
  2. Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118 (United States)
  3. Center for Computational Materials, Institute for Computational Engineering and Sciences, Departments of Physics and Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States)
Publication Date:
OSTI Identifier:
22416057
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ANTIMONY COMPOUNDS; APPROXIMATIONS; BINDING ENERGY; CONCENTRATION RATIO; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRIC CONDUCTIVITY; ELECTRONS; FLUORINE COMPOUNDS; FORMATION HEAT; NANOSTRUCTURES; POTENTIALS; TIN OXIDES