| Host properties | |
|---|---|
| Host chemical formula | MoS2 |
| Calculation supercell | 441 |
| Host spacegroup symbol | 187 |
| Host energy [eV] | -350.565 |
| Structural properties | |
|---|---|
| Impurity species | Zn |
| Impurity type | adsorbate |
| Depth parameter | 2.752 |
| Extension factor | 1.223 |
| Defect setup position | ads1 |
| Electronic properties | |
|---|---|
| Magnetic moment | 0 |
| Total energy [eV] | -350.595 |
| Formation energy [eV] | 1.067 |
| Dopant chemical potential [eV] | -1.097 |
| Total energy convergence [eV] | -0.002 |