Bi2O2Se1
MatHub2d-1738-Bi2O2Se1
| Property |
Value |
| Space group |
(99, 'P4mm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.148 |
| Free energy / atom (eV) |
-5.030 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.936 | 3.936 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.960 | 3.960 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.987 eV |
| Vacuum level |
0.122 eV |
| VBM |
-1.989 eV |
| CBM |
-1.987 eV |
| Work function |
2.109 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.987 eV |
| Vacuum level |
0.122 eV |
| VBM |
-1.989 eV |
| CBM |
-1.987 eV |
| Work function |
2.109 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
59.104 |
19.154 |
-0.000 |
| yy |
19.154 |
59.104 |
-0.000 |
| xy |
-0.000 |
-0.000 |
40.819 |
| Phonon mode at Γ point (THz) |
| -1.764 |
| -1.764 |
| -0.007 |
| 0.016 |
| 0.016 |
| 2.176 |
| 2.176 |
| 2.885 |
| 4.090 |
| 6.560 |
| 6.560 |
| 9.225 |
| 12.437 |
| 13.558 |
| 13.558 |
| Property |
Value |
| from where |
shu-3 |
