I2Zn1
MatHub2d-746-I2Zn1
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.40 |
| Free energy (eV) | -4.511 |
| Free energy / atom (eV) | -1.504 |
| a, b, c (Å): | 4.011 | 4.011 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.984 | 3.984 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
I2Zn1
I2Zn1
| Property | Value |
|---|---|
| Band gap | 1.03 eV |
| E-fermi | -3.135 eV |
| VBM | -3.353 eV |
| CBM | -2.321 eV |
| Free energy (eV) | -4.802 |
| Free energy / atom (eV) | -1.601 |
I2Zn1
| Property | Value |
|---|---|
| Band gap | 1.40 eV |
| E-fermi | -3.495 eV |
| Vacuum level | 1.999 eV |
| VBM | -3.760 eV |
| CBM | -2.363 eV |
| Work function | 5.494 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 47.653 | 14.321 | -0.000 |
| yy | 14.321 | 47.653 | -0.000 |
| xy | -0.000 | -0.000 | 16.666 |
| Phonon mode at Γ point (THz) |
|---|
| -1.964 |
| -1.964 |
| -0.038 |
| -0.038 |
| -0.001 |
| 1.729 |
| 1.729 |
| 3.972 |
| 5.078 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1086 |