Pb2S2
MatHub2d-1854-Pb2S2
| Property | Value |
|---|---|
| Space group | (129, 'P4/nmm') |
| Crystal system | square |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.67 |
| Free energy (eV) | -16.231 |
| Free energy / atom (eV) | -4.058 |
| a, b, c (Å): | 5.409 | 5.409 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 5.417 | 5.417 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Pb2S2
Pb2S2
| Property | Value |
|---|---|
| Band gap | 0.39 eV |
| E-fermi | -3.059 eV |
| VBM | -3.258 eV |
| CBM | -2.865 eV |
| Free energy (eV) | -17.040 |
| Free energy / atom (eV) | -4.260 |
Pb2S2
| Property | Value |
|---|---|
| Band gap | 0.67 eV |
| E-fermi | -2.989 eV |
| Vacuum level | 1.226 eV |
| VBM | -3.239 eV |
| CBM | -2.569 eV |
| Work function | 4.214 eV |
| Cij (N/m) | xx | yy | xy |
| xx | -0.069 | 23.739 | 0.000 |
| yy | 23.739 | -0.069 | 0.000 |
| xy | 0.000 | 0.000 | 9.731 |
| Phonon mode at Γ point (THz) |
|---|
| -1.227 |
| -1.227 |
| -0.008 |
| -0.008 |
| -0.008 |
| 1.267 |
| 1.992 |
| 1.992 |
| 2.937 |
| 2.937 |
| 3.885 |
| 3.903 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-790 |