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First principles calculations of the formation energy and deep levels associated with the neutral and charged vacancy in germanium

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5 Author(s)
Spiewak, P. ; Materials Design Division, Faculty of Materials Science and Engineering, Warsaw University of Technology, Wołoska 141, 02-507 Warsaw, Poland ; Vanhellemont, J. ; Sueoka, K. ; Kurzydłowski, K.J.
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Density functional theory with local density approximation including on-site Coulomb interaction has been used to calculate the formation energy of the neutral and charged vacancy in germanium as a function of the Fermi level. The calculations suggest that vacancies in germanium are multiple-level acceptors with a first level at 0.02 eV and a second level at 0.26 eV above the valence band maximum in agreement with published experimental data. The formation energies of the neutral and charged vacancies line up well with the experimental values estimated from quenching experiments.

Published in:

Journal of Applied Physics  (Volume:103 ,  Issue: 8 )