C1F2Y2
MatHub2d-283-C1F2Y2
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.14 |
| Free energy (eV) | -37.735 |
| Free energy / atom (eV) | -7.547 |
| a, b, c (Å): | 3.559 | 3.559 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.571 | 3.571 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
C1F2Y2
C1F2Y2
| Property | Value |
|---|---|
| Band gap | 1.13 eV |
| E-fermi | -2.257 eV |
| VBM | -2.519 eV |
| CBM | -1.388 eV |
| Free energy (eV) | -37.830 |
| Free energy / atom (eV) | -7.566 |
C1F2Y2
| Property | Value |
|---|---|
| Band gap | 1.14 eV |
| E-fermi | -2.293 eV |
| Vacuum level | 1.731 eV |
| VBM | -2.526 eV |
| CBM | -1.389 eV |
| Work function | 4.023 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 149.472 | 34.097 | 0.000 |
| yy | 34.097 | 149.472 | -0.000 |
| xy | 0.000 | -0.000 | 57.687 |
| Phonon mode at Γ point (THz) |
|---|
| -0.013 |
| -0.005 |
| -0.005 |
| 3.576 |
| 3.576 |
| 5.711 |
| 5.711 |
| 6.072 |
| 6.812 |
| 6.812 |
| 9.787 |
| 10.591 |
| 10.591 |
| 10.624 |
| 17.829 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1402 |