The calculated dielectric constant of MoS2 with various S vacancies based on DFT calculation. We obtained the mean slopes and calculated dielectric constant using eqn (1). Yes or no for polarization dominance indicate dominant and non-dominant contributions of the field by the polarization, respectively.
| Sulphur vacancy configuration | Dielectric constant | Polarization dominance |
|---|---|---|
| Intrinsic | 7.00 | No |
| (S,1,1) | 7.16 | No |
| (S–S,1–2,1–1) | 8.11 | Yes |
| (S,1,2) | 7.12 | No |
| (S–S,1–2,1–2) | 10.5 | Yes |
| (S,1,3) | 6.85 | No |
| (S–S,1–2,2–2) | 19.6 | Yes |
| (S,1,4) | 6.70 | No |