Electronic structure of Zn, Cu and Ni impurities in germanium

Estelina Lora Da Silva, J. Coutinho, A. Carvalho, V.J.B. Torres, M. Barroso, R. Jones, P.R. Briddon

Research output: Contribution to journalArticle

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Abstract

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.
Original languageEnglish
Article number65802
JournalJournal of Physics-Condensed Matter
Volume23
Issue number6
DOIs
Publication statusPublished - 16 Feb 2011

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Germanium
Electronic structure
germanium
Impurities
electronic structure
impurities
Defects
energy of formation
Fermi level
Vacancies
Hydrogen
interstitials
defects
hydrogen

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Da Silva, E. L., Coutinho, J., Carvalho, A., Torres, V. J. B., Barroso, M., Jones, R., & Briddon, P. R. (2011). Electronic structure of Zn, Cu and Ni impurities in germanium. Journal of Physics-Condensed Matter, 23(6), [65802]. https://doi.org/10.1088/0953-8984/23/6/065802

Electronic structure of Zn, Cu and Ni impurities in germanium. / Da Silva, Estelina Lora; Coutinho, J.; Carvalho, A.; Torres, V.J.B.; Barroso, M.; Jones, R.; Briddon, P.R.

In: Journal of Physics-Condensed Matter, Vol. 23, No. 6, 65802, 16.02.2011.

Research output: Contribution to journalArticle

Da Silva, EL, Coutinho, J, Carvalho, A, Torres, VJB, Barroso, M, Jones, R & Briddon, PR 2011, 'Electronic structure of Zn, Cu and Ni impurities in germanium', Journal of Physics-Condensed Matter, vol. 23, no. 6, 65802. https://doi.org/10.1088/0953-8984/23/6/065802
Da Silva, Estelina Lora ; Coutinho, J. ; Carvalho, A. ; Torres, V.J.B. ; Barroso, M. ; Jones, R. ; Briddon, P.R. / Electronic structure of Zn, Cu and Ni impurities in germanium. In: Journal of Physics-Condensed Matter. 2011 ; Vol. 23, No. 6.
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