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Electronic structure of Zn, Cu and Ni impurities in germanium

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.

Publication metadata

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.


DOI: 10.1088/0953-8984/23/6/065802


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