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Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals

J. Buckeridge, C. R. A. Catlow, D. O. Scanlon, T. W. Keal, P. Sherwood, M. Miskufova, A. Walsh, S. M. Woodley, and A. A. Sokol
Phys. Rev. Lett. 114, 016405 – Published 7 January 2015
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Abstract

We report accurate energetics of defects introduced in GaN on doping with divalent metals, focusing on the technologically important case of Mg doping, using a model that takes into consideration both the effect of hole localization and dipolar polarization of the host material, and includes a well-defined reference level. Defect formation and ionization energies show that divalent dopants are counterbalanced in GaN by nitrogen vacancies and not by holes, which explains both the difficulty in achieving p-type conductivity in GaN and the associated major spectroscopic features, including the ubiquitous 3.46 eV photoluminescence line, a characteristic of all lightly divalent-metal-doped GaN materials that has also been shown to occur in pure GaN samples. Our results give a comprehensive explanation for the observed behavior of GaN doped with low concentrations of divalent metals in good agreement with relevant experiment.

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  • Received 28 August 2014

DOI:https://doi.org/10.1103/PhysRevLett.114.016405

This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.

© 2015 Published by American Physical Society

Authors & Affiliations

J. Buckeridge1,*, C. R. A. Catlow1, D. O. Scanlon1,2, T. W. Keal3, P. Sherwood3, M. Miskufova1, A. Walsh4, S. M. Woodley1, and A. A. Sokol1,†

  • 1University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom
  • 2Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, United Kingdom
  • 3Scientific Computing Department, STFC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD, United Kingdom
  • 4Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, United Kingdom

  • *j.buckeridge@ucl.ac.uk
  • a.sokol@ucl.ac.uk

Comments & Replies

Comment on “Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals”

D. O. Demchenko and M. A. Reshchikov
Phys. Rev. Lett. 115, 029701 (2015)

Buckeridge et al. Reply:

J. Buckeridge, C. R. A. Catlow, D. O. Scanlon, T. W. Keal, P. Sherwood, M. Miskufova, A. Walsh, S. M. Woodley, and A. A. Sokol
Phys. Rev. Lett. 115, 029702 (2015)

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Vol. 114, Iss. 1 — 9 January 2015

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