| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| Exciton binding energy (BSE) [eV] | 1.01 |
| 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 |
