Limits to doping of wide band gap semiconductors

Aron Walsh, John Buckeridge, C. Richard A. Catlow, Adam J. Jackson, Thomas W. Keal, Martina Miskufova, Paul Sherwood, Stephen A. Shevlin, Mathew B. Watkins, Scott M. Woodley, Alexey A. Sokol

Research output: Contribution to journalArticlepeer-review

58 Scopus citations


The role of defects in materials is one of the long-standing issues in solid-state chemistry and physics. On one hand, intrinsic ionic disorder involving stoichiometric amounts of lattice vacancies and interstitials is known to form in highly ionic crystals. There is a substantial literature on defect formation and the phenomenological limits of doping in this class of materials; in particular, involving the application of predictive quantum mechanical electronic structure computations. Most wide band gap materials conduct only electrons and few conduct holes, but rarely are both modes of conduction accessible in a single chemical system. The energies of electrons and holes are taken from the vertical ionization potentials and electron affinities; polaronic trapping of carriers is excluded. While the focus here is defect energetics, the atomic and electronic structures have been carefully examined in all cases to ensure physical results were obtained.

Original languageEnglish
Pages (from-to)2924-2926
Number of pages3
JournalChemistry of Materials
Issue number15
StatePublished - 13 Aug 2013


  • charge carriers
  • computational chemistry
  • point defects
  • semiconductors
  • thermodynamics


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