Table 2 Calculated charged vacancy formation energy obtained from Eq. (1) with EF = 0 eV and Ga-rich. All values are in eV.
From: Interaction between hydrogen and gallium vacancies in β-Ga2O3
Charge | Our results HSE 06 | Ref.7 HSE 06 | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
VGa1-H | VGa1-2H | VGa1-3H | VGa1-4H | VGa2-H | VGa2-2H | VGa2-3H | VGa2-4H | VGa1-H | VGa2-H | |
1+ | 5.87 | 0.33 | −4.04 | −8.13 | 4.15 | −0.80 | −5.29 | −9.88 | 6.47 | 5.85 |
0 | 6.76 | 2.23 | −2.76 | 5.53 | 0.74 | −3.61 | 7.63 | 6.64 | ||
1− | 8.29 | 3.87 | 7.78 | 2.79 | 9.29 | 8.32 | ||||
2− | 10.50 | 10.30 | 11.97 | 10.86 | ||||||
3− | 17.74 | 16.30 | ||||||||
