Cd1I2
MatHub2d-393-Cd1I2
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.86 |
| Free energy (eV) | -4.802 |
| Free energy / atom (eV) | -1.601 |
| a, b, c (Å): | 4.200 | 4.200 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.200 | 4.200 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cd1I2
Cd1I2
| Property | Value |
|---|---|
| Band gap | 1.56 eV |
| E-fermi | -3.634 eV |
| VBM | -3.866 eV |
| CBM | -2.302 eV |
| Free energy (eV) | -5.112 |
| Free energy / atom (eV) | -1.704 |
Cd1I2
| Property | Value |
|---|---|
| Band gap | 1.86 eV |
| E-fermi | -3.908 eV |
| Vacuum level | 1.883 eV |
| VBM | -4.137 eV |
| CBM | -2.275 eV |
| Work function | 5.791 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 34.777 | 11.468 | 0.000 |
| yy | 11.468 | 34.777 | -0.000 |
| xy | 0.000 | -0.000 | 11.655 |
| Phonon mode at Γ point (THz) |
|---|
| -1.310 |
| -1.310 |
| -0.016 |
| -0.016 |
| -0.014 |
| 1.969 |
| 1.969 |
| 3.472 |
| 4.190 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-984 |