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

Journal article

Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals. Physical Review Letters. 114, p. 016405. https://doi.org/10.1103/PhysRevLett.114.016405
AuthorsBuckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A.
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.

Year2015
JournalPhysical Review Letters
Journal citation114, p. 016405
PublisherAmerican Physical Society
Digital Object Identifier (DOI)https://doi.org/10.1103/PhysRevLett.114.016405
Web address (URL)https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.016405
Publication dates
Print07 Jan 2015
Publication process dates
Submitted28 Aug 2014
Deposited21 Oct 2019
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Buckeridge et al. Reply:
Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Buckeridge et al. Reply: Physical Review Letters. 115 (2), p. 029702. https://doi.org/10.1103/PhysRevLett.115.029702
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