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Lookup NU author(s): Dr Jose Coutinho, Dr Alexandra Carvalho, Professor Patrick Briddon
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We present a density functional modelling study of Zn, Cu and Ni impurities in hydrogen-terminated germanium clusters. Their electronic structure is investigated in detail, especially their Jahn-Teller instabilities and electrical levels. Interstitial and substitutional defects were considered and the latter were found to be the most stable defect form for nearly all Fermi level positions. Relative formation energies are estimated semi-empirically with the help of the measured formation energy of the single Ge vacancy. We find that while Zn is a double shallow acceptor, Cu and Ni are deep acceptors with levels close to the available experimental data. Donor levels were only found for interstitial Cu and Zn.
Author(s): Silva EL, Coutinho J, Carvalho A, Torres VJB, Barroso M, Jones R, Briddon PR
Publication type: Article
Publication status: Published
Journal: Journal of Physics: Condensed Matter
Year: 2011
Volume: 23
Issue: 6
Print publication date: 01/02/2011
ISSN (print): 0953-8984
ISSN (electronic): 1361-648X
Publisher: Institute of Physics Publishing Ltd.
URL: http://dx.doi.org/10.1088/0953-8984/23/6/065802
DOI: 10.1088/0953-8984/23/6/065802
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