| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 9009141 |
| Mono/few-layer report(s) | 10.1002/advs.201802204 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.692 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| Band gap (PBE) [eV] | 1.499 |
| Band gap (HSE) [eV] | 2.300 |
| Band gap (G₀W₀) [eV] | 3.224 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | PbI2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 18.807 |
| Thickness [Å] | 3.735 |
| PbI2 (1PbI2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.69 |
| Energy above convex hull [eV/atom] | 0.00 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -2.51 | -2.53 | 0.02 |
| M | 0.44 | -1.72 | 1.90 |
| K | 0.38 | 0.47 | -0.09 |
| kVBM | -1.38 | -2.81 | 0.05 |
| xx | yy | xy | |
| Band gap [eV] | -1.61 | -0.12 | -0.06 |
| DCB [eV] | xx | yy | xy |
| Γ | -2.99 | -2.93 | -0.02 |
| M | 0.12 | -2.26 | 2.14 |
| K | -0.03 | 0.17 | -0.19 |
| kCBM | -2.99 | -2.93 | -0.02 |
| Cij (N/m) | xx | yy | xy |
| xx | 15.08 | 2.12 | 0.72 |
| yy | 2.48 | 14.52 | 0.70 |
| xy | 0.00 | 0.00 | 10.72 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 10.72 N/m |
| Eigenvalue 1 | 12.50 N/m |
| Eigenvalue 2 | 17.11 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 1.499 |
| Direct band gap | 1.735 |
| VBM wrt. vacuum | -6.298 |
| CBM wrt. vacuum | -4.799 |
| Vacuum level shift | -0.000 |
| Properties [eV] | |
|---|---|
| Band gap | 2.300 |
| Direct band gap | 2.552 |
| VBM wrt. vacuum | -6.799 |
| CBM wrt. vacuum | -4.499 |
| Properties [eV] | |
|---|---|
| Band gap | 3.224 |
| Direct band gap | 3.481 |
| VBM wrt. vacuum | -7.547 |
| CBM wrt. vacuum | -4.322 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.19 m0 |
| Max eff. mass | 6.59 m0 |
| DOS eff. mass | 2.73 m0 |
| Crystal coordinates | [0.104, 0.104] |
| Warping parameter | -0.006 |
| Barrier height | > 2.1 meV |
| Distance to barrier | > 0.0155 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.31 m0 |
| Max eff. mass | 0.31 m0 |
| DOS eff. mass | 0.31 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 112.7 meV |
| Distance to barrier | > 0.0155 Å-1 |
| ZPbij | ux | uy | uz |
| Px | 4.04 | 0.00 | 0.00 |
| Py | 0.00 | 4.04 | -0.00 |
| Pz | 0.00 | -0.00 | 0.56 |
| ZIij | ux | uy | uz |
| Px | -2.02 | -0.00 | -0.00 |
| Py | -0.00 | -2.02 | 0.00 |
| Pz | 0.00 | 0.00 | -0.28 |
| ZIij | ux | uy | uz |
| Px | -2.02 | -0.00 | -0.00 |
| Py | -0.00 | -2.02 | 0.00 |
| Pz | 0.00 | -0.00 | -0.28 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pb | 0.94 |
| 1 | I | -0.47 |
| 2 | I | -0.47 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.657 |
| Interband polarizability (y) [Å] | 2.657 |
| Interband polarizability (z) [Å] | 0.427 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 10.58 |
| Phonons only (y) | 10.58 |
| Phonons only (z) | 0.04 |
| Total (phonons + electrons) (x) | 13.23 |
| Total (phonons + electrons) (y) | 13.24 |
| Total (phonons + electrons) (z) | 0.47 |
| Exciton binding energy (BSE) [eV] | 0.75 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1PbI2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | PbI2 |
| Reduced formula | PbI2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 18.807 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PbI2/PbI2-82db29775962 |
| Old uid | PbI2-82db29775962 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.735 |
| Structure origin | original03-18 |
| Band gap [eV] | 1.499 |
| Direct band gap [eV] | 1.735 |
| gap_dir_nosoc | 2.848 |
| Vacuum level [eV] | 3.145 |
| Fermi level wrt. vacuum [eV] | -5.549 |
| VBM wrt. vacuum [eV] | -6.298 |
| CBM wrt. vacuum [eV] | -4.799 |
| Vacuum level shift [eV] | -0.000 |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap [eV] | 2.300 |
| Miscellaneous details | |
|---|---|
| Direct band gap [eV] | 2.552 |
| Fermi level wrt. vacuum [eV] | -5.586 |
| VBM wrt. vacuum [eV] | -6.799 |
| CBM wrt. vacuum [eV] | -4.499 |
| Band gap [eV] | 3.224 |
| Direct band gap [eV] | 3.481 |
| Fermi level wrt. vacuum [eV] | -5.419 |
| VBM wrt. vacuum [eV] | -7.547 |
| CBM wrt. vacuum [eV] | -4.322 |
| E_B | 0.748 |
| Interband polarizability (x) [Å] | 2.657 |
| Interband polarizability (y) [Å] | 2.657 |
| Interband polarizability (z) [Å] | 0.427 |
| Static polarizability (phonons) (x) [Å] | 10.575 |
| Static polarizability (phonons + electrons) (x) [Å] | 13.232 |
| Static polarizability (phonons) (y) [Å] | 10.581 |
| Static polarizability (phonons + electrons) (y) [Å] | 13.238 |
| Static polarizability (phonons) (z) [Å] | 0.044 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.471 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -8.793 |
| COD id of parent bulk structure | COD 9009141 |
| Mono/few-layer report(s) | 10.1002/advs.201802204 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.692 |
