1. Lattice Constants (a and b in (Å)), Bond Lengths (l 1, l 2, and l 3 in (Å)), Average Bader Charge Transfer (Q in (e–) for Different Atoms), Cohesive Energy (E coh in (eV/atom)), Formation Energy (E for in (eV/atom)), Young’s Modulus (Y a and Yb in (N/m)), Poisson’s Ratio (ν a and ν b ), and Band Gap with Both PBE and HSE Methods of the b-ZnCdO2 and g-ZnCdO2 Monolayers.
| system | b-ZnCdO2 | g-ZnCdO2 |
|---|---|---|
| a/b | 6.07/10.72 | 9.38 |
| l 1 | 2.25 | 2.02 |
| l 2 | 2.07 | 1.88 |
| l 3 | 2.06 | 2.04 |
| Q Zn | 1.19 | 1.19 |
| Q Cd | 1.10 | 1.10 |
| Q O | –1.15 | –1.15 |
| E coh | 3.09 | 3.03 |
| E for | –0.86 | –0.81 |
| Ya /Yb | 21.24/48.94 | 35.41 |
| ν a /ν b | 0.46/1.02 | 0.60 |
| Eg (PBE/HSE) | 1.29/3.06 | 1.80/3.13 |