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.
K. K. Choudhary et al., "Computational Discovery of Lanthanide Doped and Co-Doped Y3Al5O12 for Optoelectronic Applications," Applied Physics Letters, vol. 107, no. 11, American Institute of Physics (AIP), Jan 2015.
The definitive version is available at https://doi.org/10.1063/1.4929434
Center for High Performance Computing Research
Keywords and Phrases
Chemical Bonds; Computation Theory; Density Functional Theory; Erbium; Functional Materials; Rare Earth Elements; Bonding Environment; Hybrid Exchange; Infrared Transition; Optoelectronic Applications; Optoelectronic Properties; Rare Earth Doped; Transition Energy; Yttrium Aluminum Garnet; Doping (Additives)
International Standard Serial Number (ISSN)
Article - Journal
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