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Lookup NU author(s): James Beattie,
Professor Jon Goss,
Dr Mark Rayson,
Professor Patrick Briddon
This is the authors' accepted manuscript of an article that has been published in its final definitive form by Institute of Physics Publishing Ltd, 2019.
For re-use rights please refer to the publisher's terms and conditions.
Control over the chemical termination of diamond surfaces has shown great promise in the realization of field-emission applications, the selection of charge states of near-surface colour-centres such as NV, and the realisation of surface-conductive channels for electronic device applications. Experimental investigations of ultra-thin Si and Ge layers yield surface states both within the band-gap and resonant with the underlying diamond valence band. In this report, we report the results of density-functional simulations of a range of coverages of Si and Ge on diamond (0 0 1) surfaces. We have found that surface coverage with crystallogen:carbon ratios of 67% and 75% are more stable than both higher and lower coverages on the (0 0 1)-diamond surface, and that they can explain the observation of an occupied band around 1.7 eV below the valence band top. We also report geometries, adsorption energies and electron affinities of these surface structures, and show that the resonant state is made up from conventional spd-covalent [Formula: see text]-bonding orbitals between the surface adsorbates.
Author(s): Beattie JMA, Goss JP, Rayson MJ, Briddon PR
Publication type: Article
Publication status: Published
Journal: Journal of Physics: Condensed Matter
Print publication date: 09/07/2019
Online publication date: 27/06/2019
Acceptance date: 27/06/2019
Date deposited: 10/09/2019
ISSN (print): 0953-8984
ISSN (electronic): 1361-648X
Publisher: Institute of Physics Publishing Ltd
PubMed id: 31247617
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