C2DB-logo

Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
COD id of parent bulk structure COD 1537202
ICSD id of parent bulk structure ICSD 41389
Mono/few-layer report(s) 10.1021/acs.nanolett.5b00964
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.413
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.167
Band gap (HSE06) [eV] 1.636
Band gap (G₀W₀) [eV] 2.381
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.748 -0.000 0.000 Yes
2 -1.874 3.246 0.000 Yes
3 0.000 0.000 17.615 No
Lengths [Å] 3.748 3.748 17.615
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 PtSe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 12.167
Thickness [Å] 2.620

PtSe2 (1PtSe2-1)
Heat of formation [eV/atom] -0.41
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
PtSe2, (1PtSe2-1) -0.41 eV/atom
Pt2Se4 (2PtSe2-1) -0.31 eV/atom
Pt2Se2 (2PtSe-1) -0.17 eV/atom
Pt2Se6 (2PtSe3-1) -0.13 eV/atom
Pt2Se2 (2PtSe-2) -0.10 eV/atom
PtSe2 (1PtSe2-2) 0.04 eV/atom
Pt2Se2 (2PtSe-3) 0.07 eV/atom
Pt2Se2 (2PtSe-4) 0.07 eV/atom
Pt2Se2 (2PtSe-5) 0.12 eV/atom
PtSe2 (1PtSe2-3) 0.13 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
PtSe2 -0.40 eV/atom
Pt10Se8 -0.34 eV/atom
Pt 0.00 eV/atom
Se3 0.00 eV/atom

AB2/1PtSe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -3.88 -3.85 -0.01
M 0.61 2.25 -1.53
K -2.23 -2.23 0.00
kVBM -3.88 -3.85 -0.01
xx yy xy
Band gap [eV] 1.12 1.82 0.58
DCB [eV] xx yy xy
Γ -3.74 -3.74 -0.00
M -5.03 -3.46 -1.30
K -1.20 -1.18 -0.05
kCBM -2.76 -2.03 0.58

Cij (N/m) xx yy xy
xx 71.34 17.17 -0.02
yy 17.74 72.05 0.01
xy 0.00 0.00 53.06
Stiffness tensor eigenvalues
Eigenvalue 0 53.06 N/m
Eigenvalue 1 54.24 N/m
Eigenvalue 2 89.15 N/m

Key values [eV]
Band gap (PBE) 1.167
Direct band gap (PBE) 1.358
Valence band maximum wrt. vacuum (PBE) -5.466
Conduction band minimum wrt. vacuum (PBE) -4.300
DOS BZ

Key values [eV]
Band gap (HSE06) 1.636
Direct band gap (HSE06) 1.933
Valence band maximum wrt. vacuum (HSE06) -5.843
Conduction band minimum wrt. vacuum (HSE06) -4.207

Key values [eV]
Band gap (G₀W₀) 2.381
Direct band gap (G₀W₀) 2.572
Valence band maximum wrt. vacuum (G₀W₀) -6.245
Conduction band minimum wrt. vacuum (G₀W₀) -3.864

VBM
Property (VBM) Value
Min eff. mass 3.02 m0
Max eff. mass 3.04 m0
DOS eff. mass 3.03 m0
Crystal coordinates [0.000, 0.000]
Warping parameter -0.000
Barrier height > 17.9 meV
Distance to barrier > 0.0193 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.22 m0
Max eff. mass 0.48 m0
DOS eff. mass 0.33 m0
Crystal coordinates [0.232, -0.000]
Warping parameter 0.000
Barrier height > 107.1 meV
Distance to barrier > 0.0193 Å-1

ZPtij ux uy uz
Px 2.26 -0.00 0.01
Py -0.00 2.26 -0.00
Pz -0.00 -0.00 -0.02
ZSeij ux uy uz
Px -1.13 0.00 -0.00
Py 0.00 -1.13 0.00
Pz -0.00 0.00 0.01
ZSeij ux uy uz
Px -1.13 0.00 -0.00
Py 0.00 -1.13 0.00
Pz -0.00 0.00 0.01

Atom No. Chemical symbol Charges [|e|]
0 Pt 0.12
1 Se -0.06
2 Se -0.06

AB2/1PtSe2/1/rpa-pol-x.png AB2/1PtSe2/1/rpa-pol-z.png
AB2/1PtSe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 7.068
Interband polarizability (y) [Å] 7.068
Interband polarizability (z) [Å] 0.385
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB2/1PtSe2/1/ir-pol-x.png AB2/1PtSe2/1/ir-pol-z.png
AB2/1PtSe2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.41
Phonons only (y) 0.41
Phonons only (z) 0.00
Total (phonons + electrons) (x) 7.48
Total (phonons + electrons) (y) 7.48
Total (phonons + electrons) (z) 0.38

AB2/1PtSe2/1/absx.png
Exciton binding energy (BSE) [eV] 0.51
AB2/1PtSe2/1/absz.png

AB2/1PtSe2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 175.8 2
Mode 3 204.4 1
Mode 4 218.8 2
Mode 5 228.2 1

Miscellaneous details
Unique ID 1PtSe2-1
Number of atoms 3
Number of species 2
Formula PtSe2
Reduced formula PtSe2
Stoichiometry AB2
Unit cell area [Å2] 12.167
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtSe2/PtSe2-d000f0288397
Old uid PtSe2-d000f0288397
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] 2.620
Structure origin original03-18
Band gap (PBE) [eV] 1.167
Direct band gap (PBE) [eV] 1.358
gap_dir_nosoc 1.501
Vacuum level [eV] 3.674
Fermi level wrt. vacuum (PBE) [eV] -4.883
Valence band maximum wrt. vacuum (PBE) [eV] -5.466
Conduction band minimum wrt. vacuum (PBE) [eV] -4.300
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.636
Direct band gap (HSE06) [eV] 1.933
Fermi level wrt. vacuum (HSE) [eV] -5.049
Miscellaneous details
Valence band maximum wrt. vacuum (HSE06) [eV] -5.843
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.207
Band gap (G₀W₀) [eV] 2.381
Direct band gap (G₀W₀) [eV] 2.572
Fermi level wrt. vacuum (G₀W₀) [eV] -5.054
Valence band maximum wrt. vacuum (G₀W₀) [eV] -6.245
Conduction band minimum wrt. vacuum (G₀W₀) [eV] -3.864
E_B 0.511
Interband polarizability (x) [Å] 7.068
Interband polarizability (y) [Å] 7.068
Interband polarizability (z) [Å] 0.385
Static polarizability (phonons) (x) [Å] 0.410
Static polarizability (phonons + electrons) (x) [Å] 7.478
Static polarizability (phonons) (y) [Å] 0.408
Static polarizability (phonons + electrons) (y) [Å] 7.476
Static polarizability (phonons) (z) [Å] 0.000
Static polarizability (phonons + electrons) (z) [Å] 0.385
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -14.560
ICSD id of parent bulk structure ICSD 41389
COD id of parent bulk structure COD 1537202
Mono/few-layer report(s) 10.1021/acs.nanolett.5b00964
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] -0.413