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Title: Interplay between gadolinium dopants and oxygen vacancies in HfO{sub 2}: A density functional theory plus Hubbard U investigation

The influence of gadolinium (Gd) doping on the oxygen vacancy (V{sub O}) in monoclinic HfO{sub 2} have been studied by the first-principles calculations within the spin-polarized generalized gradient approximation plus Hubbard U approach. It is found that the Gd dopant and V{sub O} show strong attractive interaction, resulting in a cooperative effect that the substitution of Gd for Hf (Gd{sub Hf}) would increase the probability of oxygen vacancies generation and vice versa. The Gd{sub Hf} is more energetically favorable to be next to the vacancy site of a three-coordinated oxygen (O3), forming a complex defect Gd{sub Hf} + V{sub O}. A single Gd{sub Hf} acts a hole donor and passivates the defect states of V{sub O}. Our results suggest that the decrease of the V{sub O}-related defect states observed in the photoluminescence spectra of Gd-HfO{sub 2} is because Gd doping passivates the defect states of V{sub O}, rather than caused by decrease of V{sub O} concentration. Our findings would clarify the debate about the influence of Gd doping on the oxygen vacancies in HfO{sub 2}.
Authors:
 [1] ;  [2]
  1. Department of Criminal Science and Technology, Nanjing Forest Police College, Nanjing 210023 (China)
  2. Department of Electronic Science, Xiamen University, Xiamen 361005 (China)
Publication Date:
OSTI Identifier:
22271156
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 12; 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; CONCENTRATION RATIO; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; EMISSION SPECTRA; GADOLINIUM; HAFNIUM OXIDES; HOLES; MONOCLINIC LATTICES; OXYGEN; PHOTOLUMINESCENCE; SPIN ORIENTATION; VACANCIES