I2Zn1
MatHub2d-745-I2Zn1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 2.19 |
| Free energy (eV) | -5.082 |
| Free energy / atom (eV) | -1.694 |
| a, b, c (Å): | 4.100 | 4.100 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.064 | 4.064 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
I2Zn1
I2Zn1
| Property | Value |
|---|---|
| Band gap | 1.97 eV |
| E-fermi | -3.729 eV |
| VBM | -3.983 eV |
| CBM | -2.012 eV |
| Free energy (eV) | -5.356 |
| Free energy / atom (eV) | -1.785 |
I2Zn1
| Property | Value |
|---|---|
| Band gap | 2.19 eV |
| E-fermi | -3.959 eV |
| Vacuum level | 1.883 eV |
| VBM | -4.229 eV |
| CBM | -2.038 eV |
| Work function | 5.842 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 32.993 | 14.780 | -0.000 |
| yy | 14.780 | 32.993 | 0.000 |
| xy | -0.000 | 0.000 | 9.106 |
| Phonon mode at Γ point (THz) |
|---|
| -0.044 |
| -0.044 |
| -0.002 |
| 1.382 |
| 1.382 |
| 2.477 |
| 2.477 |
| 3.422 |
| 5.202 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-961 |