Br4O2
MatHub2d-1285-Br4O2
| Property | Value |
|---|---|
| Space group | (4, 'P2_1') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.77 |
| Free energy (eV) | -15.287 |
| Free energy / atom (eV) | -2.548 |
| a, b, c (Å): | 3.906 | 7.476 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 4.501 | 9.034 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Br4O2
Br4O2
| Property | Value |
|---|---|
| Band gap | 1.74 eV |
| E-fermi | -5.224 eV |
| VBM | -5.470 eV |
| CBM | -3.733 eV |
| Free energy (eV) | -15.430 |
| Free energy / atom (eV) | -2.572 |
Br4O2
| Property | Value |
|---|---|
| Band gap | 1.77 eV |
| E-fermi | -5.286 eV |
| Vacuum level | 0.711 eV |
| VBM | -5.514 eV |
| CBM | -3.739 eV |
| Work function | 5.997 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 1.777 | 1.030 | 0.000 |
| yy | 1.030 | -0.648 | 0.000 |
| xy | 0.000 | 0.000 | 0.156 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-19552 |