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

Zijuan Xie, Yu Sui, John Buckeridge, C. Richard A. Catlow, Thomas W. Keal, Paul Sherwood, Aron Walsh, David O. Scanlon, Scott M. Woodley, Alexey A. Sokol

Research output: Contribution to journalArticle

6 Citations (Scopus)

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.

Original languageEnglish
Article number1600445
JournalPhysica Status Solidi (A) Applications and Materials Science
Volume214
Issue number4
DOIs
Publication statusPublished - 2017 Apr 1

Fingerprint

Silicon
Conduction bands
Demonstrations
Stabilization
Doping (additives)
Oxygen
Defects
Kinetics
defects
Experiments
energy of formation
functionals
artifacts
conduction bands
stabilization
kinetics
silicon
oxygen
simulation

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Electrical and Electronic Engineering
  • Materials Chemistry

Cite this

Xie, Z., Sui, Y., Buckeridge, J., Catlow, C. R. A., Keal, T. W., Sherwood, P., ... Sokol, A. A. (2017). Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM. Physica Status Solidi (A) Applications and Materials Science, 214(4), [1600445]. https://doi.org/10.1002/pssa.201600445
Xie, Zijuan ; Sui, Yu ; Buckeridge, John ; Catlow, C. Richard A. ; Keal, Thomas W. ; Sherwood, Paul ; Walsh, Aron ; Scanlon, David O. ; Woodley, Scott M. ; Sokol, Alexey A. / Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM. In: Physica Status Solidi (A) Applications and Materials Science. 2017 ; Vol. 214, No. 4.
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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.",
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Xie, Z, Sui, Y, Buckeridge, J, Catlow, CRA, Keal, TW, Sherwood, P, Walsh, A, Scanlon, DO, Woodley, SM & Sokol, AA 2017, 'Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM', Physica Status Solidi (A) Applications and Materials Science, vol. 214, no. 4, 1600445. https://doi.org/10.1002/pssa.201600445

Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM. / Xie, Zijuan; Sui, Yu; Buckeridge, John; Catlow, C. Richard A.; Keal, Thomas W.; Sherwood, Paul; Walsh, Aron; Scanlon, David O.; Woodley, Scott M.; Sokol, Alexey A.

In: Physica Status Solidi (A) Applications and Materials Science, Vol. 214, No. 4, 1600445, 01.04.2017.

Research output: Contribution to journalArticle

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T1 - Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM

AU - Xie, Zijuan

AU - Sui, Yu

AU - Buckeridge, John

AU - Catlow, C. Richard A.

AU - Keal, Thomas W.

AU - Sherwood, Paul

AU - Walsh, Aron

AU - Scanlon, David O.

AU - Woodley, Scott M.

AU - Sokol, Alexey A.

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