Table 2. Formation Energies (EFORM, eV) of the Oxygen Vacancy (OV) Close (OVC) and Far (OVF) from the Substitutional and Interstitial N-Doped Sites Compared with the EFORM of the OV in the Undoped System.
| EFORM (eV) | OVC | OVF |
|---|---|---|
| ZnO(100)–ATiO2(101) | 2.16 | 2.46 |
| N(101)3 | 1.79 | 2.32 |
| N(101)1* | 2.51 | 3.62 |
| N(101)3–N(101) | 1.05 | 1.71 |
| N(101)1*–N(101) | 1.80 | 2.52 |
| N(101)3–N(101) | 1.45 | 2.64 |