Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

Journal article

Xie, Z., Sui, Y., Buckeridge, J., Catlow, C.R.A., Keal, T.W., Sherwood, P., Walsh, A., Scanlon, D.O., Woodley, S.M. and Sokol, A.A. (2016). Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM. Physica Status Solidi A. 214, p. 1600445. https://doi.org/10.1002/pssa.201600445
AuthorsXie, Z., Sui, Y., Buckeridge, J., Catlow, C.R.A., Keal, T.W., Sherwood, P., Walsh, A., Scanlon, D.O., Woodley, S.M. and Sokol, A.A.
Abstract

Using hybrid quantum mechanical/molecular mechanical (QM/MM) embedded cluster calculations, we investigate the stabilization of silicon and oxygen dopants in GaN. Formation energies of Si on a Ga site and O on an N site are calculated at two levels of theory using conventional thermochemical and kinetic exchange and correlation density functionals (B97‐2 and BB1k). We confirm the shallow donor nature of these substitutional defects. We find that the 0/1+ transition levels for both Si and O species lie well above the bottom of the conduction band, in agreement with previous supercell‐based simulations. The origin of this artifact is discussed in the context of relevant experimental results and we show how correct in‐gap shallow levels can be ascertained in good agreement with experiment.

This is the peer reviewed version of the following article: Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM, which has been published in final form at https://onlinelibrary.wiley.com/doi/abs/10.1002/pssa.201600445. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions

Keywordscluster calculations; doping; GaN; n‐type semiconductors; oxygen; silicon
Year2016
JournalPhysica Status Solidi A
Journal citation214, p. 1600445
PublisherWiley
Digital Object Identifier (DOI)https://doi.org/10.1002/pssa.201600445
Web address (URL)https://onlinelibrary.wiley.com/doi/abs/10.1002/pssa.201600445
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Print30 Nov 2016
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Deposited22 Oct 2019
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Open
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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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