Open Access
Table 1
Surface energies of Si calculated by DFT, with (“hydrogenated”) and without (“bare”) hydrogen saturation of the dangling bonds. The value ΔµHSkdesorb of the H-chemical potential at which desorption occurs is also given. Values reported from reference [4] with permission from Elsevier.
| Orientation | Structure/reconstruction | Surface energy (eV/Å2) | ΔµHSkdesorb (eV) | |||
|---|---|---|---|---|---|---|
| Bare | Hydrogenated | |||||
| ΔµH = −0.4 eV | ΔµH = 0 eV | ΔµH = 0.4 eV | ||||
| (100) | none | 0.142 | 0.0705 | 0.0157 | –0.0391 | –1.354 |
| (100) | 2 × 1 | 0.091 | 0.0409 | 0.0135 | –0.0139 | –1.135 |
| (110) | none | 0.106 | 0.0415 | 0.0028 | –0.036 | –1.063 |
| (111) | 2 × 1 | 0.091 | ||||
| (111) | Shuffle3 | 0.035 | 0.0033 | –0.0283 | –1.54 | |
| (111) | Glide3 | 0.0976 | 0.0026 | –0.0923 | –2.785 | |
| (112) | 2 × 1 | 0.098 | ||||
| (112) | none | 0.0654 | 0.0318 | –0.0018 | –0.786 | |
| (113) | none | 0.115 | 0.0535 | 0.0045 | –0.0444 | –0.977 |
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