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The band structure of Ge calculated using (a) the GGA, (b) the GGA + U, and (c) the HSE06 approaches.
(Color online) The formation energies of the V and the E centers, with respect to the Fermi Energy, using the GGA + U approach.
(Color online) Diffusion path of the E centers using the NEB technique and the GGA + U approach for (a) the neutral and (b) the singly negatively charged E centers. On the top of the figures is the ring mechanism of diffusion for the DV pair (D = black circles and V = squares) projected onto the (111) surface of Ge.
Calculated ionization energies for the E centers (eV).
Calculated (GGA + U) binding (for the formal and split-V configurations), migration enthalpies (), and activation enthalpies (Qa ) for the E centers (in eV) in their neutral and negative charge states. For comparison, experimental Qa from SIMS analyzes are given in parenthesis.
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