Publication

Density functional simulations of noble-gas impurities in diamond (2009)

Author(s): Goss JP, Eyre RJ, Briddon PR, Mainwood A

    Abstract: Noble-gas species are important impurities in the geological analysis of natural diamond and are also used in ion implantation on the basis of chemical inertness. We present the results of density functional simulations of noble-gas atoms in diamond. We show that interstitial species are relatively mobile under geological conditions but require annealing above ~700 K for laboratory-based experiments. In addition, with the exception of interstitial helium and neon, the noble-gas atoms are able to react chemically with the diamond due to the compact diamond lattice. This is of particular significance in terms of ion implanted material where noble-gas species trapped in lattice vacancies are electrically active and stable to high temperatures.

    Notes: Article no. 085204 7 pages

    • Type of Article: Regular article
    • Date: 26-08-2009
    • Journal: Physical Review B
    • Volume: 80
    • Issue: 8
    • Pages: 085204
    • Publisher: American Physical Society
    • Publication type: Article
    • Bibliographic status: Published

    Keywords: annealing, chemical reactions, density functional theory, diamond, elemental semiconductors, helium, impurities, interstitials, neon, vacancies (crystal)

    Staff

    Dr Jonathan Goss
    Lecturer