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Density functional simulations of transition metal terminated (001)-diamond surfaces

Lookup NU author(s): Dr Amit Tiwari, Professor Jon Goss, Professor Patrick Briddon, Professor Nick Wright, Dr Alton Horsfall


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The chemical termination of diamond strongly impacts its electron affinity and thermal stability. We have performed density functional calculations examining up to a monolayer of selected transition metals (Ti, V, Ni and Cu) on the 2 x 1 reconstructed (001) surface. We find that addition of the carbide forming species, Ti and V, results in significantly higher binding adsorption energies at all surface coverages relative to those of the non-carbide-forming species. For monolayer coverage by Cu or Ni, and sub-monolayer coverage by Ti and V, we observe a negative electron affinity. We propose that based upon the electron affinities and binding energies, metal coated 2 x 1 reconstructed (001) diamond surfaces are promising candidates for electron emitters.

Publication metadata

Author(s): Tiwari AK, Goss JP, Briddon P, Wright NG, Horsfall AB

Editor(s): Devaty, R.P., Dudley, M., Chow, T.P., Neudeck, P.G.

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: 14th International Conference on Silicon Carbide and Related Materials (ICSCRM)

Year of Conference: 2012

Pages: 1311-1314

ISSN: 0255-5476

Publisher: Trans Tech Publications Ltd.


DOI: 10.4028/

Library holdings: Search Newcastle University Library for this item

Series Title: Materials Science Forum

ISBN: 9783037854198