Structure info | |
---|---|
Layer group | p-6m2 |
Layer group number | 78 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.078 |
Heat of formation [eV/atom] | -0.614 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 1.577 |
Band gap (HSE06) [eV] | 2.404 |
Band gap (G₀W₀) [eV] | 3.338 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 78 |
Layer group | p-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Space group (bulk in AA-stacking) | P-6m2 |
Point group | -6m2 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | PbI2 |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 17.556 |
Thickness [Å] | 4.062 |
PbI2 (1PbI2-2) | |
---|---|
Heat of formation [eV/atom] | -0.61 |
Energy above convex hull [eV/atom] | 0.08 |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
DVB [eV] | xx | yy | xy |
Γ | -2.58 | -2.60 | 0.00 |
M | 1.01 | 1.02 | 0.00 |
K | 0.32 | 0.35 | 0.01 |
kVBM | -3.36 | -2.41 | -0.80 |
xx | yy | xy | |
Band gap [eV] | -0.78 | -1.72 | 0.80 |
DCB [eV] | xx | yy | xy |
Γ | -4.14 | -4.13 | 0.00 |
M | 0.02 | -1.36 | 1.12 |
K | 1.48 | 1.56 | 0.02 |
kCBM | -4.14 | -4.13 | 0.00 |
Cij (N/m) | xx | yy | xy |
xx | 16.36 | 9.27 | -0.07 |
yy | 9.48 | 16.12 | -0.07 |
xy | 0.00 | 0.00 | 7.04 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 6.87 N/m |
Eigenvalue 1 | 7.04 N/m |
Eigenvalue 2 | 25.61 N/m |
cij [e/Å] | xx | yy | xy |
x | 0.00 | 0.00 | -0.23 |
y | -0.20 | 0.20 | -0.00 |
z | 0.00 | -0.00 | 0.00 |
cijclamped [e/Å] | xx | yy | xy |
x | 0.00 | 0.00 | -0.23 |
y | -0.23 | 0.23 | -0.00 |
z | -0.00 | 0.00 | 0.00 |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.577 |
Direct band gap (PBE) | 1.628 |
Valence band maximum wrt. vacuum (PBE) | -6.240 |
Conduction band minimum wrt. vacuum (PBE) | -4.663 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 2.404 |
Direct band gap (HSE06) | 2.543 |
Valence band maximum wrt. vacuum (HSE06) | -6.737 |
Conduction band minimum wrt. vacuum (HSE06) | -4.333 |
Key values [eV] | |
---|---|
Band gap (G₀W₀) | 3.338 |
Direct band gap (G₀W₀) | 3.367 |
Valence band maximum wrt. vacuum (G₀W₀) | -7.485 |
Conduction band minimum wrt. vacuum (G₀W₀) | -4.147 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.38 m0 |
Max eff. mass | 1.19 m0 |
DOS eff. mass | 0.67 m0 |
Crystal coordinates | [0.120, 0.120] |
Warping parameter | -0.000 |
Barrier height | > 47.6 meV |
Distance to barrier | > 0.0216 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.40 m0 |
Max eff. mass | 0.40 m0 |
DOS eff. mass | 0.40 m0 |
Crystal coordinates | [0.000, 0.000] |
Warping parameter | 0.003 |
Barrier height | > 120.0 meV |
Distance to barrier | > 0.0214 Å-1 |
ZPbij | ux | uy | uz |
Px | 3.27 | -0.00 | 0.00 |
Py | -0.00 | 3.27 | -0.00 |
Pz | -0.00 | 0.00 | 0.63 |
ZIij | ux | uy | uz |
Px | -1.63 | 0.00 | 0.00 |
Py | 0.00 | -1.63 | -0.00 |
Pz | 0.00 | -0.00 | -0.32 |
ZIij | ux | uy | uz |
Px | -1.63 | -0.00 | -0.00 |
Py | 0.00 | -1.63 | 0.00 |
Pz | 0.00 | 0.00 | -0.32 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Pb | 0.92 |
1 | I | -0.46 |
2 | I | -0.46 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 2.598 |
Interband polarizability (y) [Å] | 2.598 |
Interband polarizability (z) [Å] | 0.461 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Static polarizability [Å] | |
---|---|
Phonons only (x) | 5.27 |
Phonons only (y) | 5.26 |
Phonons only (z) | 0.05 |
Total (phonons + electrons) (x) | 7.87 |
Total (phonons + electrons) (y) | 7.86 |
Total (phonons + electrons) (z) | 0.51 |
Exciton binding energy (BSE) [eV] | 0.76 |
Element | Relations |
---|---|
yyy | yyy=-xxy=-yxx=-xyx |
Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
Element | Relations |
---|---|
yyy | yyy=-xyx=-yxx=-xxy |
Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
Miscellaneous details | |
---|---|
Unique ID | 1PbI2-2 |
Number of atoms | 3 |
Number of species | 2 |
Formula | PbI2 |
Reduced formula | PbI2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 17.556 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PbI2/PbI2-9e6494406d07 |
Old uid | PbI2-9e6494406d07 |
Space group (bulk in AA-stacking) | P-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Point group | -6m2 |
Inversion symmetry | No |
Layer group number | 78 |
Layer group | p-6m2 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 4.062 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 1.577 |
Direct band gap (PBE) [eV] | 1.628 |
gap_dir_nosoc | 2.904 |
Vacuum level [eV] | 3.352 |
Fermi level wrt. vacuum (PBE) [eV] | -5.452 |
Valence band maximum wrt. vacuum (PBE) [eV] | -6.240 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.663 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 2.404 |
Miscellaneous details | |
---|---|
Direct band gap (HSE06) [eV] | 2.543 |
Fermi level wrt. vacuum (HSE) [eV] | -5.380 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -6.737 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.333 |
Band gap (G₀W₀) [eV] | 3.338 |
Direct band gap (G₀W₀) [eV] | 3.367 |
Fermi level wrt. vacuum (G₀W₀) [eV] | -5.260 |
Valence band maximum wrt. vacuum (G₀W₀) [eV] | -7.485 |
Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -4.147 |
E_B | 0.762 |
Interband polarizability (x) [Å] | 2.598 |
Interband polarizability (y) [Å] | 2.598 |
Interband polarizability (z) [Å] | 0.461 |
Static polarizability (phonons) (x) [Å] | 5.273 |
Static polarizability (phonons + electrons) (x) [Å] | 7.871 |
Static polarizability (phonons) (y) [Å] | 5.264 |
Static polarizability (phonons + electrons) (y) [Å] | 7.862 |
Static polarizability (phonons) (z) [Å] | 0.053 |
Static polarizability (phonons + electrons) (z) [Å] | 0.514 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Energy [eV] | -8.559 |
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] | 0.078 |
Heat of formation [eV/atom] | -0.614 |