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

Björn Lange, Christoph Freysoldt, and Jörg Neugebauer
Phys. Rev. B 81, 224109 – Published 17 June 2010

Abstract

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.

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  • Received 19 March 2010

DOI:https://doi.org/10.1103/PhysRevB.81.224109

©2010 American Physical Society

Authors & Affiliations

Björn Lange, Christoph Freysoldt, and Jörg Neugebauer

  • Max-Planck-Institut für Eisenforschung GmbH, 40237 Düsseldorf, Germany

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Issue

Vol. 81, Iss. 22 — 1 June 2010

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