Pb1S1
MatHub2d-955-Pb1S1
| Property | Value |
|---|---|
| Space group | (156, 'P3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.98 |
| Free energy (eV) | -8.282 |
| Free energy / atom (eV) | -4.141 |
| a, b, c (Å): | 3.949 | 3.949 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.949 | 3.949 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Pb1S1
Pb1S1
| Property | Value |
|---|---|
| Band gap | 1.88 eV |
| E-fermi | -4.009 eV |
| VBM | -4.300 eV |
| CBM | -2.415 eV |
| Free energy (eV) | -8.722 |
| Free energy / atom (eV) | -4.361 |
Pb1S1
| Property | Value |
|---|---|
| Band gap | 1.98 eV |
| E-fermi | -4.161 eV |
| Vacuum level | 2.571 eV |
| VBM | -4.385 eV |
| CBM | -2.408 eV |
| Work function | 6.732 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 20.182 | 5.384 | -0.000 |
| yy | 5.384 | 20.182 | 0.000 |
| xy | -0.000 | 0.000 | 7.399 |
| Phonon mode at Γ point (THz) |
|---|
| -0.003 |
| -0.003 |
| -0.001 |
| 5.892 |
| 5.892 |
| 8.275 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-699 |