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Title: Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures

Zinc oxide is often used as a popular inexpensive transparent conducting oxide. Here, we employ density functional theory and local density approximation to examine the effects of quantum confinement in doped nanocrystals of this material. Specifically, we examine the addition of Ga and Al dopants to ZnO nanocrystals on the order of 1.0 nm. We find that the inclusion of these dopants is energetically less favorable in smaller particles and that the electron binding energy, which is associated with the dopant activation, decreases with the nanocrystal size. We find that the introduction of impurities does not alter significantly the Kohn-Sham eigenspectrum for small nanocrystals of ZnO. The added electron occupies the lowest existing state, i.e., no new bound state is introduced in the gap. We verify this assertion with hybrid functional calculations.
Authors:
;  [1] ;  [2] ;  [3] ;  [4]
  1. Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712 (United States)
  2. Department of Physics, The University of Texas at Austin, Austin, Texas 78712 (United States)
  3. Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana, 70118 (United States)
  4. 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:
22419864
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 9; 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; APPROXIMATIONS; BINDING ENERGY; BOUND STATE; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONS; INCLUSIONS; NANOSTRUCTURES; QUASI PARTICLES; ZINC OXIDES; ZINC SULFIDES