Native and hydrogen-containing point defects inMg3N2: A density functional theory study

Abstract

The formation energy and solubility of hydrogen in magnesium nitride bulk (antibixbyite ${\text{Mg}}_{3}{\text{N}}_{2}$) 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 ${\text{Mg}}_{3}{\text{N}}_{2}$ inclusions in the activation of $p$-doped GaN in optoelectronic devices.