| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.118 |
| Heat of formation [eV/atom] | -0.340 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 2.289 |
| Band gap (HSE06) [eV] | 2.978 |
| Band gap (G₀W₀) [eV] | 3.912 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 69 |
| Layer group | p3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Space group (bulk in AA-stacking) | P3m1 |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | SnS |
| Stoichiometry | AB |
| Number of atoms | 2 |
| Unit cell area [Å2] | 12.192 |
| Thickness [Å] | 1.460 |
| SSn (1SSn-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.34 |
| Energy above convex hull [eV/atom] | 0.12 |
| 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 | 3.26 | 3.25 | 0.01 |
| M | 0.90 | 2.31 | -1.31 |
| K | 0.35 | 0.34 | 0.01 |
| kVBM | 2.12 | 1.38 | 0.65 |
| xx | yy | xy | |
| Band gap [eV] | 0.07 | -2.42 | 2.24 |
| DCB [eV] | xx | yy | xy |
| Γ | -6.31 | -6.30 | -0.02 |
| M | 2.21 | -0.97 | 2.85 |
| K | 3.49 | 3.48 | 0.02 |
| kCBM | 2.19 | -1.04 | 2.89 |
| Cij (N/m) | xx | yy | xy |
| xx | 27.92 | 5.93 | -0.11 |
| yy | 5.83 | 28.01 | -0.12 |
| xy | 0.00 | 0.00 | 21.50 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 21.50 N/m |
| Eigenvalue 1 | 22.08 N/m |
| Eigenvalue 2 | 33.84 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.14 |
| y | -0.16 | 0.16 | -0.00 |
| z | 0.02 | 0.02 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.22 |
| y | -0.22 | 0.22 | -0.00 |
| z | 0.03 | 0.03 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.289 |
| Direct band gap (PBE) | 2.541 |
| Valence band maximum wrt. vacuum (PBE) | -6.081 |
| Conduction band minimum wrt. vacuum (PBE) | -3.793 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.978 |
| Direct band gap (HSE06) | 3.263 |
| Valence band maximum wrt. vacuum (HSE06) | -6.558 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.580 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 3.912 |
| Direct band gap (G₀W₀) | 4.196 |
| Valence band maximum wrt. vacuum (G₀W₀) | -7.294 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -3.383 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.45 m0 |
| Max eff. mass | 5.43 m0 |
| DOS eff. mass | 2.80 m0 |
| Crystal coordinates | [0.165, 0.165] |
| Warping parameter | -0.001 |
| Barrier height | > 10.4 meV |
| Distance to barrier | > 0.0199 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.36 m0 |
| Max eff. mass | 1.88 m0 |
| DOS eff. mass | 0.76 m0 |
| Crystal coordinates | [0.433, 0.000] |
| Warping parameter | 0.004 |
| Barrier height | > 16.7 meV |
| Distance to barrier | > 0.0192 Å-1 |
| ZSnij | ux | uy | uz |
| Px | 2.52 | 0.00 | -0.00 |
| Py | 0.00 | 2.52 | 0.00 |
| Pz | -0.00 | 0.00 | 0.25 |
| ZSij | ux | uy | uz |
| Px | -2.52 | -0.00 | 0.00 |
| Py | -0.00 | -2.52 | -0.00 |
| Pz | -0.00 | 0.00 | -0.25 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Sn | 0.81 |
| 1 | S | -0.81 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.564 |
| Interband polarizability (y) [Å] | 2.564 |
| Interband polarizability (z) [Å] | 0.297 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.88 |
| Phonons only (y) | 1.88 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 4.44 |
| Total (phonons + electrons) (y) | 4.44 |
| Total (phonons + electrons) (z) | 0.30 |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=yyz=yzy |
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy |
| zxx | zxx=zyy |
| zzz |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=yyz=yzy |
| yyy | yyy=-xyx=-yxx=-xxy |
| Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy |
| zxx | zxx=zyy |
| zzz |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 217.2 | 2 |
| Mode 3 | 329.7 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1SSn-1 |
| Number of atoms | 2 |
| Number of species | 2 |
| Formula | SnS |
| Reduced formula | SnS |
| Stoichiometry | AB |
| Unit cell area [Å2] | 12.192 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SSn/SSn-f98da23471a1 |
| Old uid | SSn-f98da23471a1 |
| Space group (bulk in AA-stacking) | P3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group number | 69 |
| Layer group | p3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 1.460 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 2.289 |
| Direct band gap (PBE) [eV] | 2.541 |
| gap_dir_nosoc | 2.608 |
| Vacuum level [eV] | 2.678 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.937 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.081 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.793 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.978 |
| Miscellaneous details | |
|---|---|
| Direct band gap (HSE06) [eV] | 3.263 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.069 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.558 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.580 |
| Band gap (G₀W₀) [eV] | 3.912 |
| Direct band gap (G₀W₀) [eV] | 4.196 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -5.339 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -7.294 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -3.383 |
| Interband polarizability (x) [Å] | 2.564 |
| Interband polarizability (y) [Å] | 2.564 |
| Interband polarizability (z) [Å] | 0.297 |
| Static polarizability (phonons) (x) [Å] | 1.875 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.440 |
| Static polarizability (phonons) (y) [Å] | 1.875 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.440 |
| Static polarizability (phonons) (z) [Å] | 0.008 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.305 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -8.814 |
| 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] | 0.118 |
| Heat of formation [eV/atom] | -0.340 |
