First-principles identification of optically efficient erbium centers in GaAs

Gallium arsenide (GaAs) doped with erbium (Er), a material of interest for optoelectronics and quantum information, has been studied for decades. Yet the formation of Er luminescence centers in the semiconductor host and their properties are still not well understood. Here we present a systematic investigation of Er-related defects in GaAs, including defect complexes consisting of Er and native point defects or oxygen impurities, using first-principles hybrid-functional defect calculations. We find that these defects have electronic structure and energetics that are generally asymmetric with respect to $n$- and $p$-type doping and tend to favor electron trapping. On the basis of the calculated defect levels, formation energies, and nonradiative carrier capture coefficients, we identify Er-related defects that are efficient as trap-assisted nonradiative recombination centers for ${\mathrm{Er}}^{3+}$ excitation under host photoexcitation or via minority carrier injection. Our results provide an understanding of why a particular defect center with Er coupled to two oxygen atoms is most efficient, and of the effects of $n$- and $p$-type doping and of the Er/O ratio on the formation of optically active Er centers and on the Er luminescence.