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Computational Discovery Of Lanthanide Doped And Co-Doped Y₃Al₅O₁₂ For Optoelectronic Applications, Kamal Kumar Choudhary, Aleksandr V. Chernatynskiy, Kiran Mathew, Eric W. Bucholz, Simon R. Phillpot, Susan Sinnott, Richard G. Hennig
Computational Discovery Of Lanthanide Doped And Co-Doped Y₃Al₅O₁₂ For Optoelectronic Applications, Kamal Kumar Choudhary, Aleksandr V. Chernatynskiy, Kiran Mathew, Eric W. Bucholz, Simon R. Phillpot, Susan Sinnott, Richard G. Hennig
Physics Faculty Research & Creative Works
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 …