Pb1S2
MatHub2d-957-Pb1S2
| Property | Value |
|---|---|
| Space group | (187, 'P-6m2') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 2.28 |
| Free energy (eV) | -12.303 |
| Free energy / atom (eV) | -4.101 |
| a, b, c (Å): | 4.727 | 4.727 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.731 | 4.731 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Pb1S2
Pb1S2
| Property | Value |
|---|---|
| Band gap | 1.69 eV |
| E-fermi | -3.827 eV |
| VBM | -4.100 eV |
| CBM | -2.413 eV |
| Free energy (eV) | -12.676 |
| Free energy / atom (eV) | -4.225 |
Pb1S2
| Property | Value |
|---|---|
| Band gap | 2.28 eV |
| E-fermi | -3.822 eV |
| Vacuum level | 1.226 eV |
| VBM | -4.115 eV |
| CBM | -1.838 eV |
| Work function | 5.049 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 28.287 | 25.788 | -0.000 |
| yy | 25.788 | 28.287 | 0.000 |
| xy | -0.000 | 0.000 | 1.250 |
| Phonon mode at Γ point (THz) |
|---|
| -0.006 |
| -0.006 |
| -0.004 |
| 3.523 |
| 3.919 |
| 3.919 |
| 4.387 |
| 4.387 |
| 14.194 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-567 |