Dy2I2S2
MatHub2d-1461-Dy2I2S2
| Property | Value |
|---|---|
| Space group | (59, 'Pmmn') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 2.80 |
| Free energy (eV) | -31.303 |
| Free energy / atom (eV) | -5.217 |
| a, b, c (Å): | 4.163 | 5.326 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 4.195 | 5.351 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Dy2I2S2
Dy2I2S2
| Property | Value |
|---|---|
| Band gap | 2.67 eV |
| E-fermi | -3.730 eV |
| VBM | -4.040 eV |
| CBM | -1.373 eV |
| Free energy (eV) | -32.102 |
| Free energy / atom (eV) | -5.350 |
Dy2I2S2
| Property | Value |
|---|---|
| Band gap | 2.80 eV |
| E-fermi | -3.951 eV |
| Vacuum level | 2.348 eV |
| VBM | -4.209 eV |
| CBM | -1.406 eV |
| Work function | 6.299 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 51.887 | 10.553 | 0.000 |
| yy | 10.553 | 70.419 | 0.000 |
| xy | 0.000 | 0.000 | 17.683 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-6166 |