Table 1 Formulas and structural properties such as the buckling distance (Δ) of Si, the bond length of Si-Si and the bond angle of Si-Si-Si for silicene and partially oxidized silicene (SOs with Oqb, Odb, 
, 
OHtl, OHul, OHbl and OHal). Each bandgap (Eg) is obtained with the PBE correlation exchange functional. The more accurate values of Eg obtained with the B3LYP correlation exchange functional are shown in the brackets
, 
OHtl, OHul, OHbl and OHal). Each bandgap (Eg) is obtained with the PBE correlation exchange functional. The more accurate values of Eg obtained with the B3LYP correlation exchange functional are shown in the bracketsFrom: Silicene oxides: formation, structures and electronic properties
Formula | Δ (Å) | <Si-Si> (Å) | ∠(Si-Si-Si) (°) | Eg (eV) | |
|---|---|---|---|---|---|
Silicene | Si2 | 0.45 | 2.28 | 116 | 0 (0) |
Oqb | Si2O3 | 0 | ---- | ---- | 5.2 (6.6) |
Odb | Si4O4 | 0 | 2.19 | 106 | ---- |
| Si6O3 | 0.03 | 2.34 | 110–122 | 0.5 (0.7) |
| Si6O3 | 0.02 | 2.34 | 110–122 | 0.3 (0.6) |
OHtl | Si2(OH)2 | 0.45 | 2.28 | 116 | ---- |
OHul | Si6(OH)6 | 0.03 | 2.34 | 104–113 | 0.2 (0.4) |
OHbl | Si4(OH)4 | 1.14 | 2.06–2.34 | 103–112 | 0 (0) |
OHal | Si2(OH)2 | 0.45 | 2.28 | 116 | 0.4 (0.4) |
