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Publication Detail
Morphological features and band bending at nonpolar surfaces of ZnO
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Journal Article
  • Authors:
    Mora-Fonz D, Buckeridge J, Logsdail AJ, Scanlon DO, Sokol AA, Woodley S, Catlow CRA
  • Publication date:
  • Pagination:
    11598, 11611
  • Journal:
    Journal of Physical Chemistry C
  • Volume:
  • Issue:
  • Status:
  • Print ISSN:
© 2015 American Chemical Society. We employ hybrid density functional calculations to analyze the structure and stability of the (101¯0) and (112¯0) ZnO surfaces, confirming the relative stability of the two surfaces. We then examine morphological features, including steps, dimer vacancies, and grooves, at the main nonpolar ZnO surface using density functional methods. Calculations explain why steps are common on the (101¯0) surface even at room temperature, as seen in experiment. The surface structure established has been used to obtain the definitive ionization potential and electron affinity of ZnO in good agreement with experiment. The band bending across the surface is analyzed by the decomposition of the density of states for each atomic layer. The upward surface band bending at the (101¯0) surface affects mostly the valence band by 0.32 eV, which results in the surface band gap closing by 0.31 eV; at the (112¯0) surface, the valence band remains flat and the conduction band bends up by 0.18 eV opening the surface band gap by 0.12 eV.
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