C1F2Si1
MatHub2d-278-C1F2Si1
| Property | Value |
|---|---|
| Space group | (156, 'P3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.93 |
| Free energy (eV) | -23.471 |
| Free energy / atom (eV) | -5.868 |
| a, b, c (Å): | 3.161 | 3.161 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.166 | 3.166 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
C1F2Si1
C1F2Si1
| Property | Value |
|---|---|
| Band gap | 1.92 eV |
| E-fermi | -5.600 eV |
| VBM | -5.840 eV |
| CBM | -3.918 eV |
| Free energy (eV) | -23.471 |
| Free energy / atom (eV) | -5.868 |
C1F2Si1
| Property | Value |
|---|---|
| Band gap | 1.93 eV |
| E-fermi | -5.519 eV |
| Vacuum level | 1.825 eV |
| VBM | -5.843 eV |
| CBM | -3.909 eV |
| Work function | 7.344 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 120.765 | 23.628 | 0.000 |
| yy | 23.628 | 120.765 | -0.000 |
| xy | 0.000 | -0.000 | 48.568 |
| Phonon mode at Γ point (THz) |
|---|
| -0.033 |
| -0.033 |
| -0.008 |
| 4.084 |
| 4.084 |
| 5.118 |
| 5.118 |
| 14.824 |
| 23.831 |
| 23.831 |
| 28.163 |
| 29.055 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1967 |