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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 9009120
ICSD id of parent bulk structure ICSD 43003
Mono/few-layer report(s) 10.1002/anie.201204675
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.402
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.587
Band gap (HSE06) [eV] 2.361
Band gap (G₀W₀) [eV] 3.150
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.696 0.000 0.000 Yes
2 -1.848 3.201 0.000 Yes
3 0.000 -0.000 17.955 No
Lengths [Å] 3.696 3.696 17.955
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 SnS2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 11.830
Thickness [Å] 2.955

SnS2 (1SnS2-1)
Heat of formation [eV/atom] -0.40
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
S4Sn4 (4SSn-1) -0.42 eV/atom
S2Sn2 (2SSn-1) -0.41 eV/atom
SnS2, (1SnS2-1) -0.40 eV/atom
S2Sn2 (2SSn-2) -0.40 eV/atom
Sn7S12 (1Sn7S12-1) -0.38 eV/atom
Sn9S12 (3Sn3S4-1) -0.37 eV/atom
Sn8S12 (4Sn2S3-1) -0.36 eV/atom
SSn (1SSn-1) -0.34 eV/atom
SnS2 (1SnS2-2) -0.32 eV/atom
SnS2 (1SnS2-3) -0.12 eV/atom
Sn2S4 (2SnS2-1) -0.10 eV/atom
S2Sn2 (2SSn-3) -0.10 eV/atom
Sn2S6 (2SnS3-1) -0.08 eV/atom
S2Sn2 (2SSn-4) -0.02 eV/atom
Sn4 (4Sn-1) 0.26 eV/atom
Sn2 (2Sn-1) 0.44 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
S4Sn4 -0.46 eV/atom
S2Sn -0.40 eV/atom
S48 0.00 eV/atom
Sn2 0.00 eV/atom

AB2/1SnS2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -4.59 -4.55 -0.00
M -0.05 -4.03 3.41
K 1.43 1.44 -0.00
kVBM -6.07 -1.55 -0.00
xx yy xy
Band gap [eV] 5.73 -3.28 3.91
DCB [eV] xx yy xy
Γ -8.75 -8.74 -0.00
M -0.34 -4.84 3.91
K -1.87 -1.78 -0.00
kCBM -0.34 -4.84 3.91

Cij (N/m) xx yy xy
xx 70.47 16.96 -0.09
yy 17.36 70.01 -0.09
xy 0.00 0.00 53.08
Stiffness tensor eigenvalues
Eigenvalue 0 53.08 N/m
Eigenvalue 1 53.08 N/m
Eigenvalue 2 87.40 N/m

Key values [eV]
Band gap (PBE) 1.587
Direct band gap (PBE) 1.820
Valence band maximum wrt. vacuum (PBE) -6.823
Conduction band minimum wrt. vacuum (PBE) -5.235
DOS BZ

Key values [eV]
Band gap (HSE06) 2.361
Direct band gap (HSE06) 2.627
Valence band maximum wrt. vacuum (HSE06) -7.382
Conduction band minimum wrt. vacuum (HSE06) -5.021

Key values [eV]
Band gap (G₀W₀) 3.150
Direct band gap (G₀W₀) 3.402
Valence band maximum wrt. vacuum (G₀W₀) -7.942
Conduction band minimum wrt. vacuum (G₀W₀) -4.792

VBM
Property (VBM) Value
Min eff. mass 0.27 m0
Max eff. mass 2.10 m0
DOS eff. mass 0.75 m0
Crystal coordinates [0.145, -0.000]
Warping parameter -0.000
Barrier height > 25.3 meV
Distance to barrier > 0.0201 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.25 m0
Max eff. mass 0.78 m0
DOS eff. mass 0.45 m0
Crystal coordinates [0.500, 0.000]
Warping parameter 0.002
Barrier height > 76.8 meV
Distance to barrier > 0.0195 Å-1

ZSnij ux uy uz
Px 4.84 0.00 -0.00
Py -0.00 4.84 0.00
Pz -0.00 0.00 0.49
ZSij ux uy uz
Px -2.42 -0.00 0.00
Py 0.00 -2.42 -0.00
Pz -0.00 -0.00 -0.25
ZSij ux uy uz
Px -2.42 -0.00 0.00
Py 0.00 -2.42 -0.00
Pz -0.00 -0.00 -0.25

Atom No. Chemical symbol Charges [|e|]
0 Sn 1.54
1 S -0.77
2 S -0.77

AB2/1SnS2/1/rpa-pol-x.png AB2/1SnS2/1/rpa-pol-z.png
AB2/1SnS2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 3.168
Interband polarizability (y) [Å] 3.168
Interband polarizability (z) [Å] 0.367
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB2/1SnS2/1/ir-pol-x.png AB2/1SnS2/1/ir-pol-z.png
AB2/1SnS2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 4.37
Phonons only (y) 4.17
Phonons only (z) 0.02
Total (phonons + electrons) (x) 7.53
Total (phonons + electrons) (y) 7.33
Total (phonons + electrons) (z) 0.38

AB2/1SnS2/1/absx.png
Exciton binding energy (BSE) [eV] 1.01
AB2/1SnS2/1/absz.png

AB2/1SnS2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 198.8 2
Mode 3 204.9 2
Mode 4 304.3 1
Mode 5 355.4 1

Miscellaneous details
Unique ID 1SnS2-1
Number of atoms 3
Number of species 2
Formula SnS2
Reduced formula SnS2
Stoichiometry AB2
Unit cell area [Å2] 11.830
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/SnS2/SnS2-42a44e4e7298
Old uid SnS2-42a44e4e7298
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] 2.955
Structure origin original03-18
Band gap (PBE) [eV] 1.587
Direct band gap (PBE) [eV] 1.820
gap_dir_nosoc 1.823
Vacuum level [eV] 3.612
Fermi level wrt. vacuum (PBE) [eV] -6.029
Valence band maximum wrt. vacuum (PBE) [eV] -6.823
Conduction band minimum wrt. vacuum (PBE) [eV] -5.235
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.361
Direct band gap (HSE06) [eV] 2.627
Fermi level wrt. vacuum (HSE) [eV] -6.058
Miscellaneous details
Valence band maximum wrt. vacuum (HSE06) [eV] -7.382
Conduction band minimum wrt. vacuum (HSE06) [eV] -5.021
Band gap (G₀W₀) [eV] 3.150
Direct band gap (G₀W₀) [eV] 3.402
Fermi level wrt. vacuum (G₀W₀) [eV] -6.367
Valence band maximum wrt. vacuum (G₀W₀) [eV] -7.942
Conduction band minimum wrt. vacuum (G₀W₀) [eV] -4.792
E_B 1.010
Interband polarizability (x) [Å] 3.168
Interband polarizability (y) [Å] 3.168
Interband polarizability (z) [Å] 0.367
Static polarizability (phonons) (x) [Å] 4.365
Static polarizability (phonons + electrons) (x) [Å] 7.533
Static polarizability (phonons) (y) [Å] 4.167
Static polarizability (phonons + electrons) (y) [Å] 7.335
Static polarizability (phonons) (z) [Å] 0.016
Static polarizability (phonons + electrons) (z) [Å] 0.383
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -13.417
ICSD id of parent bulk structure ICSD 43003
COD id of parent bulk structure COD 9009120
Mono/few-layer report(s) 10.1002/anie.201204675
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] -0.402