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

Abstract

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.