As2
MatHub2d-47-As2
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.60 |
| Free energy (eV) | -9.330 |
| Free energy / atom (eV) | -4.665 |
| a, b, c (Å): | 3.607 | 3.607 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.607 | 3.607 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
As2
| Property | Value |
|---|---|
| Band gap | 1.47 eV |
| E-fermi | -3.719 eV |
| VBM | -3.996 eV |
| CBM | -2.523 eV |
| Free energy (eV) | -9.354 |
| Free energy / atom (eV) | -4.677 |
As2
| Property | Value |
|---|---|
| Band gap | 1.60 eV |
| E-fermi | -3.901 eV |
| Vacuum level | 1.227 eV |
| VBM | -4.112 eV |
| CBM | -2.515 eV |
| Work function | 5.128 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 52.187 | 9.351 | -0.000 |
| yy | 9.351 | 52.187 | 0.000 |
| xy | -0.000 | 0.000 | 21.418 |
| Phonon mode at Γ point (THz) |
|---|
| -0.000 |
| -0.000 |
| 0.000 |
| 7.074 |
| 7.074 |
| 9.132 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-27862 |