Abstract
DFT calculations were used to determine the activation energies (E a values) for the diffusion of defects such as O atoms (O i 0 red sphere in the picture) in silicon (blue spheres). The migration paths were obtained from the nudged elastic band method. The activation energies calculated with four exchange-correlation functionals (E xc) were compared to experimental data. The E a values of "atomic-like" interstitials are mostly independent of E xc, but those of strongly bound impurities are sensitive to the choice of E xc.
| Original language | English |
|---|---|
| Pages (from-to) | 10221-10225 |
| Number of pages | 5 |
| Journal | Angewandte Chemie - International Edition |
| Volume | 50 |
| Issue number | 43 |
| DOIs | |
| State | Published - Oct 17 2011 |
Keywords
- defect diffusion
- density functional calculations
- exchange-correlation functional
- semiconductors
- silicon
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Estreicher, S. K., Backlund, D. J., Carbogno, C., & Scheffler, M. (2011). Activation energies for diffusion of defects in silicon: The role of the exchange-correlation functional. Angewandte Chemie - International Edition, 50(43), 10221-10225. https://doi.org/10.1002/anie.201100733