skip to main content

Title: Computational discovery of lanthanide doped and Co-doped Y{sub 3}Al{sub 5}O{sub 12} for optoelectronic applications

We systematically elucidate the optoelectronic properties of rare-earth doped and Ce co-doped yttrium aluminum garnet (YAG) using hybrid exchange-correlation functional based density functional theory. The predicted optical transitions agree with the experimental observations for single doped Ce:YAG, Pr:YAG, and co-doped Er,Ce:YAG. We find that co-doping of Ce-doped YAG with any lanthanide except Eu and Lu lowers the transition energies; we attribute this behavior to the lanthanide-induced change in bonding environment of the dopant atoms. Furthermore, we find infrared transitions only in case of the Er, Tb, and Tm co-doped Ce:YAG and suggest Tm,Ce:YAG and Tb,Ce:YAG as possible functional materials for efficient spectral up-conversion devices.
Authors:
; ; ;  [1] ;  [2] ;  [3] ;  [1] ;  [4]
  1. Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611-6400 (United States)
  2. Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853 (United States)
  3. Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695-7907 (United States)
  4. (United States)
Publication Date:
OSTI Identifier:
22482085
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 107; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALUMINIUM; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; GARNETS; NEODYMIUM LASERS; RARE EARTHS; YTTRIUM