Bi2Br6
MatHub2d-107-Bi2Br6
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 2.99 |
| Free energy (eV) | -23.769 |
| Free energy / atom (eV) | -2.971 |
| a, b, c (Å): | 7.399 | 7.399 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 7.399 | 7.399 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Bi2Br6
Bi2Br6
| Property | Value |
|---|---|
| Band gap | 2.99 eV |
| E-fermi | -5.494 eV |
| Vacuum level | 1.464 eV |
| VBM | -5.805 eV |
| CBM | -2.816 eV |
| Work function | 6.958 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 11.028 | 5.012 | 0.000 |
| yy | 5.012 | 11.028 | -0.000 |
| xy | 0.000 | -0.000 | 3.008 |
| Phonon mode at Γ point (THz) |
|---|
| -0.010 |
| -0.004 |
| -0.004 |
| 0.897 |
| 0.939 |
| 0.939 |
| 1.162 |
| 1.353 |
| 1.513 |
| 1.513 |
| 1.797 |
| 1.977 |
| 1.977 |
| 2.640 |
| 2.640 |
| 3.468 |
| 3.468 |
| 3.764 |
| 3.764 |
| 4.182 |
| 4.242 |
| 4.242 |
| 4.301 |
| 5.199 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Carrier type | C2D (N/m) | Edef (eV) | μ (cm2V-1s-1) | |||
|---|---|---|---|---|---|---|
| x | y | x | y | x | y | |
| hole | 12.03 | 12.29 | -1.62 | -2.01 | -1.83 | -1.21 |
| electron | -3.75 | -3.75 | 20.24 | 20.60 | ||
| Property | Value |
|---|---|
| from where | c2db-1108 |