K2O2Tl2
MatHub2d-1608-K2O2Tl2
| Property | Value |
|---|---|
| Space group | (11, 'P2_1/m') |
| Crystal system | rectangular |
| Magnetic | No |
| Band gap (PBE) (eV) | 1.52 |
| Free energy (eV) | -21.961 |
| Free energy / atom (eV) | -3.660 |
| a, b, c (Å): | 6.121 | 3.729 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| a, b, c (Å): | 6.247 | 3.805 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
K2O2Tl2
K2O2Tl2
| Property | Value |
|---|---|
| Band gap | 1.52 eV |
| E-fermi | -2.137 eV |
| VBM | -2.369 eV |
| CBM | -0.851 eV |
| Free energy (eV) | -22.455 |
| Free energy / atom (eV) | -3.743 |
K2O2Tl2
| Property | Value |
|---|---|
| Band gap | 1.52 eV |
| E-fermi | -2.065 eV |
| Vacuum level | 1.116 eV |
| VBM | -2.329 eV |
| CBM | -0.808 eV |
| Work function | 3.181 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 25.693 | 4.896 | -0.000 |
| yy | 4.896 | 23.637 | -0.000 |
| xy | -0.000 | -0.000 | 9.693 |
| Phonon mode at Γ point (THz) |
|---|
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-8951 |