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K. C. Mishra, V. Eyert, P. C. Schmidt

A First-Principles Investigation of the Electronic Structure of Trivalent Rare Earth Ions in Gallium Nitride

Keywords: Electronic structure, luminescence, Rare Earth Ions, Gallium Nitride

Using first-principles electronic structure methods, we have investigated the electronic structure and associated properties of Pr³⁺, Nd³⁺, Eu³⁺, Tb³⁺, Dy³⁺ and Er³⁺ substituting for Ga³⁺ in GaN. It is found that these rare earth ions (RE³⁺) are stable at the Ga site in tetrahedral coordination with nitrogen atoms. The nitrogen ligands move away from the RE³⁺ site to allow for the large ionic radii of the RE³⁺ ions. The equilibrium bond lengths of RE–N are found to vary between 2.15 to 2.30Å in good agreement with structural data available for Eu³⁺, Tb³⁺ and Er³⁺. Using the calculated energy bands, excitation energies for the 4f→5d transition have also been predicted. Most of these energies are larger than the band gap of GaN and cannot be exploited in transferring host excitation energies to the RE³⁺ ions.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 221, 11/2007
Pages: 1663 - 1676

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