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Title: Enhanced stability of Eu in GaN nanoparticles: Effects of Si co-doping

Ab initio calculations on Eu doped (GaN){sub n} (n = 12, 13, and 32) nanoparticles show that Eu doping in nanoparticles is favorable compared with bulk GaN as a large fraction of atoms lie on the surface where strain can be released compared with bulk where often Eu doping is associated with a N vacancy. Co-doping of Si further facilitates Eu doping as strain from an oversized Eu atom and an undersized Si atom is compensated. These results along with low symmetry sites in nanoparticles make them attractive for developing strongly luminescent nanomaterials. The atomic and electronic structures are discussed using generalized gradient approximation (GGA) for the exchange-correlation energy as well as GGA + U formalism. In all cases of Eu (Eu + Si) doping, the magnetic moments are localized on the Eu site with a large value of 6μ{sub B} (7μ{sub B}). Our results suggest that co-doping can be a very useful way to achieve rare-earth doping in different hosts for optoelectronic materials.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [1] ;  [2]
  1. Dr. Vijay Kumar Foundation, 1969 Sector 4, Gurgaon 122001, Haryana (India)
  2. (India)
  3. Department of Physics, Guru Nanak Dev University, Amritsar 143005, Punjab (India)
  4. (Trinidad and Tobago)
  5. Department of Electrical and Computer Engineering, NYU Polytechnic School of Engineering, Brooklyn, New York 11201 (United States)
Publication Date:
OSTI Identifier:
22412922
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 22; Other Information: (c) 2015 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; 77 NANOSCIENCE AND NANOTECHNOLOGY; COMPARATIVE EVALUATIONS; DOPED MATERIALS; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; EUROPIUM COMPOUNDS; GALLIUM NITRIDES; LUMINESCENCE; MAGNETIC MOMENTS; NANOMATERIALS; NANOPARTICLES; SILICON; STRAINS; SURFACES; VACANCIES