Table 1
Found stable defect structures of the neutral and charged silicon vacancy are displayed. Found ground state structures within this study are marked with a bullet • and other authors are referenced. Symmetry-labels are given in Schnflies notation and distances R between the ions neighbouring the vacancy for the 432 atom cell are given in Å. Furthermore total energies Etot, energy differences ΔE and for the neutral vacancy the formation enthalpies ΔHf are displayed.
| Distance between first neighbours [Å] | ΔHf or ΔE [eV] | ||||||||
|
|
|||||||||
| Charge | Symmetry | R12 | R13 | R14 | R23 | R24 | R34 | This work | References |
|
|
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| 0 | Perfect | 3.87 | 3.87 | 3.87 | 3.87 | 3.87 | 3.87 | 0.00 | |
| 0 | D2d• [35, 36, 37, 38] | 3.04 | 3.55 | 3.55 | 3.55 | 3.55 | 3.04 | 3.67 | 3.66 [37], 3.52 [38] |
| 0 | Td | 3.52 | 3.52 | 3.52 | 3.52 | 3.52 | 3.52 | 3.86 | 4.20 [38] |
|
|
|||||||||
| +2 | Td•, [35, 36, 37, 38] | 3.85 | 3.85 | 3.85 | 3.85 | 3.85 | 3.85 | 0.00 | |
| +2 | ~ D2d | 3.14 | 3.57 | 3.58 | 3.57 | 3.58 | 3.12 | 0.15 | |
| +2 | D3d | 3.64 | 2.74 | 3.64 | 2.74 | 3.64 | 2.74 | 0.33 | |
|
|
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| +1 | D2d•, [36, 37, 38] | 3.49 | 3.68 | 3.68 | 3.68 | 3.68 | 3.49 | 0.00 | |
| +1 | Td [35] | 3.68 | 3.68 | 3.68 | 3.68 | 3.68 | 3.68 | 0.01 | |
| +1 | ~ C2v | 3.63 | 3.67 | 3.69 | 3.67 | 3.69 | 3.30 | 0.01 | |
|
|
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| –1 | ~C2v•, [35, 38] | 3.37 | 3.44 | 3.44 | 3.44 | 3.44 | 2.87 | 0.00 | |
| –1 | ~D2d [36] | 3.11 | 3.45 | 3.45 | 3.45 | 3.45 | 3.04 | 0.01 | |
| –1 | D3d [37] | 3.58 | 2.68 | 3.58 | 2.68 | 3.58 | 2.68 | 0.03 | |
| –1 | ~ T d | 3.39 | 3.38 | 3.39 | 3.38 | 3.39 | 3.39 | 0.17 | 0.09 [54] |
|
|
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| –2 | D3d•, [35, 36, 37, 38] | 3.55 | 2.66 | 3.55 | 2.66 | 3.55 | 2.66 | 0.00 | |
| –2 | ~ C 2v | 3.37 | 3.29 | 3.29 | 3.29 | 3.29 | 2.72 | 0.20 | 0.12 [35] |
| –2 | ~ T d | 3.27 | 3.26 | 3.27 | 3.26 | 3.27 | 3.26 | 0.33 | 0.14 [35] |
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