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

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16 Citations (SciVal)


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)
Issue number4
Publication statusPublished - 1 Apr 2017


  • cluster calculations
  • doping
  • GaN
  • n-type semiconductors
  • oxygen
  • silicon

ASJC Scopus subject areas

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


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