The relative energy of Moanti or Moint defect at possible site in Janus MoSSe sheet. The corresponding relaxed geometry parameters are also provided. It should be mentioned that the relative lower total energy is set to zero point.
| Defect type | Localized sites | Relative energy | Mo–Mo (Å) | Mo–S (Å) |
|---|---|---|---|---|
| Moanti | Moanti-1 | 0.450 | 2.522 | 3.115 |
| Moanti-2 | 0 | 2.430 | 2.443 | |
| Moanti-3 | 0.366 | 2.439 | 2.457 | |
| Moint | Moint-1 | 0.127 | 2.881 | 2.194 |
| Moint-2 | 0 | 2.443 | 2.430 |