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 |
Band gap (PBE) [eV] | 1.499 |
Band gap (HSE06) [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 |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.499 |
Direct band gap (PBE) | 1.735 |
Valence band maximum wrt. vacuum (PBE) | -6.298 |
Conduction band minimum wrt. vacuum (PBE) | -4.799 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 2.300 |
Direct band gap (HSE06) | 2.552 |
Valence band maximum wrt. vacuum (HSE06) | -6.799 |
Conduction band minimum wrt. vacuum (HSE06) | -4.499 |
Key values [eV] | |
---|---|
Band gap (G₀W₀) | 3.224 |
Direct band gap (G₀W₀) | 3.481 |
Valence band maximum wrt. vacuum (G₀W₀) | -7.547 |
Conduction band minimum wrt. vacuum (G₀W₀) | -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 (PBE) [eV] | 1.499 |
Direct band gap (PBE) [eV] | 1.735 |
gap_dir_nosoc | 2.848 |
Vacuum level [eV] | 3.145 |
Fermi level wrt. vacuum (PBE) [eV] | -5.549 |
Valence band maximum wrt. vacuum (PBE) [eV] | -6.298 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.799 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.300 |
Direct band gap (HSE06) [eV] | 2.552 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (HSE) [eV] | -5.586 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.799 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.499 |
Band gap (G₀W₀) [eV] | 3.224 |
Direct band gap (G₀W₀) [eV] | 3.481 |
Fermi level wrt. vacuum (G₀W₀) [eV] | -5.419 |
Valence band maximum wrt. vacuum (G₀W₀) [eV] | -7.547 |
Conduction band minimum wrt. vacuum (G₀W₀) [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 |