Electronic and structural properties of diamond (001) surfaces terminated by selected transition metals

  1. Lookup NU author(s)
  2. Amit Tiwari
  3. Dr Jonathan Goss
  4. Dr Patrick Briddon
  5. Professor Nick Wright
  6. Dr Alton Horsfall
Author(s)Tiwari AK, Goss JP, Briddon PR, Wright NG, Horsfall AB
Publication type Article
JournalPhysical Review B
Year2012
Volume86
Issue15
Pages
ISSN (print)1098-0121
ISSN (electronic)1550-235X
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The presence of adsorbate species on diamond surfaces, even in small concentrations, strongly influences electrical, chemical, and structural properties. Despite the technological significance, coverage of diamond by transition metals has received relatively little attention. In this paper, we present the results of density functional calculations examining up to a monolayer of selected metals (Cu, Ni, Ti, and V) on the (001) diamond surface. We find that addition of carbide forming species (Ti and V) results in significantly higher adsorption energies at all surface coverages relative to those of the non-carbide-forming species. For monolayer coverage by Cu or Ni, and submonolayer coverage by Ti and V, we find large, negative electron affinities. We propose that based upon the electron affinities and binding energies, metal-terminated (001) diamond surfaces are promising candidates for electron emission device applications.
PublisherAmerican Physical Society
URLhttp://dx.doi.org/10.1103/PhysRevB.86.155301
DOI10.1103/PhysRevB.86.155301
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