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Publication Detail
Electron and hole stability in GaN and ZnO
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Walsh A, Catlow CRA, Miskufova M, Sokol AA
  • Publisher:
    IOP PUBLISHING LTD
  • Publication date:
    24/08/2011
  • Journal:
    J PHYS-CONDENS MAT
  • Volume:
    23
  • Issue:
    33
  • Article number:
    334217
  • Print ISSN:
    0953-8984
  • Language:
    EN
  • Keywords:
    ZETA VALENCE QUALITY, ZINC-OXIDE, THIN-FILMS, BASIS-SETS, N-TYPE, EMBEDDING APPROACH, POINT-DEFECTS, SURFACE, ENERGY, SEMICONDUCTORS
  • Addresses:
    Walsh, A
    UCL
    Dept Chem
    London
    WC1H 0AJ
    England

    Univ Bath
    Ctr Sustainable Chem Technol
    Bath
    BA2 7AY
    Avon
    England

    Univ Bath
    Dept Chem
    Bath
    BA2 7AY
    Avon
    England
Abstract
We assess the thermodynamic doping limits of GaN and ZnO on the basis of point defect calculations performed using the embedded cluster approach and employing a hybrid non-local density functional for the quantum mechanical region. Within this approach we have calculated a staggered (type-II) valence band alignment between the two materials, with the N 2p states contributing to the lower ionization potential of GaN. With respect to the stability of free electron and hole carriers, redox reactions resulting in charge compensation by ionic defects are found to be largely endothermic (unfavourable) for electrons and exothermic (favourable) for holes, which is consistent with the efficacy of electron conduction in these materials. Approaches for overcoming these fundamental thermodynamic limits are discussed.
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