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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
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.660 -0.000 0.000 Yes
2 -2.330 4.036 0.000 Yes
3 0.000 0.000 18.735 No
Lengths [Å] 4.660 4.660 18.735
Angles [°] 90.000 90.000 120.000

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
Monolayers from C2DB
PbI2, (1PbI2-1) -0.69 eV/atom
Pb6I12 (6PbI2-1) -0.66 eV/atom
Pb2I4 (2PbI2-1) -0.64 eV/atom
Pb2I4 (2PbI2-2) -0.62 eV/atom
PbI2 (1PbI2-2) -0.61 eV/atom
Pb2I4 (2PbI2-3) -0.60 eV/atom
PbI2 (1PbI2-3) -0.55 eV/atom
I2Pb2 (2IPb-1) -0.20 eV/atom
I2Pb2 (2IPb-2) -0.19 eV/atom
Bulk crystals from OQMD123
I8Pb4 -0.69 eV/atom
I4 0.00 eV/atom
Pb 0.00 eV/atom

AB2/1PbI2/1/phonon_bs.png
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
DOS BZ

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

VBM
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
CBM
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

AB2/1PbI2/1/rpa-pol-x.png AB2/1PbI2/1/rpa-pol-z.png
AB2/1PbI2/1/rpa-pol-y.png
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

AB2/1PbI2/1/ir-pol-x.png AB2/1PbI2/1/ir-pol-z.png
AB2/1PbI2/1/ir-pol-y.png
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

AB2/1PbI2/1/absx.png
Exciton binding energy (BSE) [eV] 0.75
AB2/1PbI2/1/absz.png

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