Native and hydrogen-containing point defects in Mg3N2: A density functional theory study

The formation energy and solubility of hydrogen in magnesium nitride bulk (antibixbyite Mg3N2) have been studied employing density functional theory in the generalized gradient approximation. The effect of doping and the presence of native defects and complex formation have been taken into account. Our results show that magnesium nitride is a nearly defect-free insulator with insignificant hydrogen-storage capacity. Based on this insight we derive a model that highlights the role of the formation and presence of the parasitic Mg3N2 inclusions in the activation of p-doped GaN in optoelectronic devices.