Cd2P2S6
MatHub2d-396-Cd2P2S6
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.96 |
| Free energy (eV) | -40.439 |
| Free energy / atom (eV) | -4.044 |
| a, b, c (Å): | 6.259 | 6.259 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.291 | 6.291 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cd2P2S6
Cd2P2S6
| Property | Value |
|---|---|
| Band gap | 1.96 eV |
| E-fermi | -3.997 eV |
| Vacuum level | 1.887 eV |
| VBM | -4.283 eV |
| CBM | -2.319 eV |
| Work function | 5.885 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 54.229 | 19.926 | -0.000 |
| yy | 19.926 | 54.229 | 0.000 |
| xy | -0.000 | 0.000 | 17.152 |
| Phonon mode at Γ point (THz) |
|---|
| -0.019 |
| -0.019 |
| -0.013 |
| 0.671 |
| 1.978 |
| 1.978 |
| 2.970 |
| 2.970 |
| 3.303 |
| 3.303 |
| 3.499 |
| 4.878 |
| 5.130 |
| 5.130 |
| 5.135 |
| 6.163 |
| 6.163 |
| 6.709 |
| 7.070 |
| 7.070 |
| 7.724 |
| 7.724 |
| 8.933 |
| 10.630 |
| 12.918 |
| 15.953 |
| 15.973 |
| 15.973 |
| 16.032 |
| 16.032 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-7048 |