Bi2Br2O2
MatHub2d-1734-Bi2Br2O2
Property |
Value |
Space group |
(129, 'P4/nmm') |
Crystal system |
square |
Magnetic |
No |
Band gap (PBE) (eV) |
2.41 |
Free energy (eV) |
-27.793 |
Free energy / atom (eV) |
-4.632 |
Lattice Parameters (basic)
a, b, c (Å): | 3.934 | 3.934 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
a, b, c (Å): | 3.949 | 3.949 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Property |
Value |
Band gap |
2.41 eV |
E-fermi |
-4.104 eV |
Vacuum level |
2.969 eV |
VBM |
-4.319 eV |
CBM |
-1.906 eV |
Work function |
7.074 eV |
Direct gap |
No |
Property |
Value |
Band gap |
2.11 eV |
E-fermi |
-4.023 eV |
VBM |
-4.243 eV |
CBM |
-2.130 eV |
Free energy (eV) |
-28.824 |
Free energy / atom (eV) |
-4.804 |
Property |
Value |
Band gap |
2.41 eV |
E-fermi |
-4.104 eV |
Vacuum level |
2.969 eV |
VBM |
-4.319 eV |
CBM |
-1.906 eV |
Work function |
7.074 eV |
Cij (N/m) |
xx |
yy |
xy |
xx |
85.744 |
35.165 |
0.000 |
yy |
35.165 |
85.744 |
0.000 |
xy |
0.000 |
0.000 |
38.495 |
Phonon mode at Γ point (THz) |
-0.026 |
-0.026 |
-0.008 |
1.500 |
1.500 |
1.658 |
1.658 |
2.056 |
2.056 |
2.826 |
3.551 |
4.716 |
7.795 |
7.795 |
10.840 |
12.444 |
12.444 |
14.705 |
Carrier type |
C2D (N/m) |
Edef (eV) |
μ (cm2V-1s-1) |
x |
y |
x |
y |
x |
y |
hole |
84.05 |
83.89 |
-2.25 |
-3.46 |
-32.13 |
-13.49 |
electron |
-6.63 |
-6.95 |
573.88 |
520.54 |
Property |
Value |
from where |
JVASP-6217 |