Optimized lattice parameters and cohesive energy of monolayer β-NX.
| Material | a (Å) | b (Å) | α (deg) | β (deg) | γ (deg) | Cohesive energy (eV per atom) | Band-gap (eV) | |||
|---|---|---|---|---|---|---|---|---|---|---|
| PBE | PBE + SOC | HSE06 | ||||||||
| AgS | 6.054 | 3.570 | 90.000 | 91.083 | 90.000 | 2.70 | 0.98 | 0.96 | 1.55 | This work |
| AgSe | 6.039 | 3.755 | 90.000 | 92.400 | 90.000 | 2.53 | 0.87 | 0.74 | 1.25 | This work |
| AgTe | 6.247 | 4.087 | 90.000 | 93.685 | 90.000 | 2.42 | 0.66 | 0.49 | 0.91 | This work |
| AuS | 6.254 | 3.541 | 90.000 | 88.986 | 90.000 | 3.13 | 1.35 | 1.28 | 2.13 | This work |
| AuSe | 6.262 | 3.663 | 90.000 | 90.000 | 90.000 | — | — | — | 1.66 | Ref. 24 |
| AuTe | 6.667 | 4.010 | 90.000 | 90.513 | 90.000 | 2.83 | 0.97 | 0.66 | 1.36 | This work |