Bader charge (in e) of the atoms for the pristine ZnO monolayer and chemically functionalized ZnO monolayer. Note that X1 (X = F and H) represents the X atoms located on the top of O atoms, while X2 (X = F, H) represents the X atoms located on the top of the Zn atoms.
| Configuration | O | Zn | F1 | F2 | H1 | H2 |
|---|---|---|---|---|---|---|
| Pristine | 7.227 | 10.773 | — | — | — | — |
| Half-hydrogenated | 7.263 | 11.297 | — | — | 0.440 | — |
| Full-hydrogenated | 7.267 | 11.096 | — | — | 0.411 | 1.225 |
| Half-fluorinated | 6.786 | 10.654 | 7.560 | — | — | — |
| Full-fluorinated | 6.496 | 10.740 | 7.545 | 7.219 | — | — |
| Janus-functionalized | 7.286 | 10.720 | 7.623 | — | 0.373 | — |