O1Pb1
MatHub2d-889-O1Pb1
| Property | Value |
|---|---|
| Space group | (156, 'P3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.65 |
| Free energy (eV) | -10.090 |
| Free energy / atom (eV) | -5.045 |
| a, b, c (Å): | 3.593 | 3.593 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.615 | 3.615 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
O1Pb1
O1Pb1
| Property | Value |
|---|---|
| Band gap | 1.63 eV |
| E-fermi | -4.294 eV |
| VBM | -4.502 eV |
| CBM | -2.870 eV |
| Free energy (eV) | -10.483 |
| Free energy / atom (eV) | -5.241 |
O1Pb1
| Property | Value |
|---|---|
| Band gap | 1.65 eV |
| E-fermi | -4.350 eV |
| Vacuum level | 1.537 eV |
| VBM | -4.618 eV |
| CBM | -2.964 eV |
| Work function | 5.887 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 22.731 | 8.026 | -0.000 |
| yy | 8.026 | 22.731 | 0.000 |
| xy | -0.000 | 0.000 | 7.352 |
| Phonon mode at Γ point (THz) |
|---|
| -0.009 |
| -0.005 |
| -0.005 |
| 9.511 |
| 9.511 |
| 10.695 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-698 |