First-principles identification of defect levels in Er-doped GaN

Abstract: Erbium (Er) doped GaN has been studied extensively for optoelectronic applications, yet its defect physics is still not well understood. In this work, we report a first-principles hybrid density functional study of the structure, energetics, and thermodynamic transition levels of Er-related defect complexes in GaN. We discover for the first time that Er${\rm Ga}$-C${\rm N}$-$V_{\rm N}$, a defect complex of Er, a C impurity, and an N vacancy, and Er${\rm Ga}$-O${\rm N}$-$V_{\rm N}$, a complex of Er, an O impurity, and an N vacancy, form defect levels at 0.18 and 0.46 eV below the conduction band, respectively. Together with Er${\rm Ga}$-$V{\rm N}$, a defect complex of Er and an N vacancy which has recently been found to produce a donor level at 0.61 eV, these defect complexes provide explanation for the Er-related defect levels observed in experiments. The role of these defects in optical excitation of the luminescent Er center is also discussed.