Bi2I2S2
MatHub2d-1161-Bi2I2S2
| Property | Value |
|---|---|
| Space group | (59, 'Pmmn') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.67 |
| Free energy (eV) | -21.534 |
| Free energy / atom (eV) | -3.589 |
| a, b, c (Å): | 4.274 | 5.544 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 4.274 | 5.562 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Bi2I2S2
Bi2I2S2
| Property | Value |
|---|---|
| Band gap | 1.08 eV |
| E-fermi | -3.204 eV |
| VBM | -3.465 eV |
| CBM | -2.385 eV |
| Free energy (eV) | -23.002 |
| Free energy / atom (eV) | -3.834 |
Bi2I2S2
| Property | Value |
|---|---|
| Band gap | 1.67 eV |
| E-fermi | -3.392 eV |
| Vacuum level | 2.701 eV |
| VBM | -3.668 eV |
| CBM | -2.000 eV |
| Work function | 6.093 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 37.534 | 6.994 | 0.000 |
| yy | 6.994 | 57.377 | 0.000 |
| xy | 0.000 | 0.000 | 12.359 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-48 |