Bi2S1Te2
MatHub2d-122-Bi2S1Te2
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 0.93 |
| Free energy (eV) | -19.605 |
| Free energy / atom (eV) | -3.921 |
| a, b, c (Å): | 4.278 | 4.278 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.286 | 4.286 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Bi2S1Te2
Bi2S1Te2
| Property | Value |
|---|---|
| Band gap | 0.93 eV |
| E-fermi | -1.642 eV |
| Vacuum level | 3.483 eV |
| VBM | -1.932 eV |
| CBM | -1.007 eV |
| Work function | 5.125 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 63.520 | 14.392 | 0.000 |
| yy | 14.392 | 63.520 | -0.000 |
| xy | 0.000 | -0.000 | 24.564 |
| Phonon mode at Γ point (THz) |
|---|
| -0.013 |
| -0.013 |
| -0.007 |
| 1.023 |
| 1.023 |
| 1.644 |
| 2.419 |
| 2.419 |
| 3.185 |
| 3.185 |
| 4.353 |
| 4.620 |
| 4.625 |
| 4.625 |
| 6.448 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-6274 |