| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 1537200 |
| ICSD id of parent bulk structure | ICSD 41388 |
| Mono/few-layer report(s) | 10.1002/adma.201504572 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.394 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.688 |
| Band gap (HSE06) [eV] | 2.488 |
| Band gap (G₀W₀) [eV] | 2.945 |
| 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 | PtS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.060 |
| Thickness [Å] | 2.464 |
| PtS2 (1PtS2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.39 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| PtS2, (1PtS2-1) | -0.39 eV/atom |
| Pt2S4 (2PtS2-1) | -0.34 eV/atom |
| Pt2S2 (2PtS-1) | -0.15 eV/atom |
| Pt2S2 (2PtS-2) | -0.13 eV/atom |
| Pt2S2 (2PtS-3) | -0.07 eV/atom |
| Pt2S8 (2PtS4-1) | -0.05 eV/atom |
| Pt2S8 (2PtS4-2) | -0.02 eV/atom |
| Pt2S2 (2PtS-4) | 0.03 eV/atom |
| Pt2S2 (2PtS-5) | 0.03 eV/atom |
| Pt2S2 (2PtS-6) | 0.08 eV/atom |
| PtS2 (1PtS2-2) | 0.20 eV/atom |
| PtS2 (1PtS2-3) | 0.20 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 | -3.06 | -3.05 | -0.00 |
| M | 1.35 | 3.98 | -2.50 |
| K | -2.16 | -2.14 | 0.00 |
| kVBM | -1.23 | 1.12 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | -1.54 | -2.81 | 0.77 |
| DCB [eV] | xx | yy | xy |
| Γ | -2.68 | -2.70 | 0.00 |
| M | -5.03 | -3.60 | -1.17 |
| K | -1.29 | -1.30 | 0.00 |
| kCBM | -2.77 | -1.69 | 0.77 |
| Cij (N/m) | xx | yy | xy |
| xx | 86.27 | 20.43 | 0.01 |
| yy | 20.32 | 86.77 | 0.01 |
| xy | 0.00 | 0.00 | 63.02 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 63.02 N/m |
| Eigenvalue 1 | 66.14 N/m |
| Eigenvalue 2 | 106.90 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.688 |
| Direct band gap (PBE) | 1.771 |
| Valence band maximum wrt. vacuum (PBE) | -6.246 |
| Conduction band minimum wrt. vacuum (PBE) | -4.558 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.488 |
| Direct band gap (HSE06) | 2.608 |
| Valence band maximum wrt. vacuum (HSE06) | -6.874 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.386 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 2.945 |
| Direct band gap (G₀W₀) | 3.108 |
| Valence band maximum wrt. vacuum (G₀W₀) | -6.969 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -4.024 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.73 m0 |
| Max eff. mass | 1.61 m0 |
| DOS eff. mass | 1.07 m0 |
| Crystal coordinates | [0.161, 0.161] |
| Warping parameter | -0.006 |
| Barrier height | 17.0 meV |
| Distance to barrier | 0.0193 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.24 m0 |
| Max eff. mass | 0.29 m0 |
| DOS eff. mass | 0.27 m0 |
| Crystal coordinates | [0.236, -0.000] |
| Warping parameter | 0.027 |
| Barrier height | > 80.8 meV |
| Distance to barrier | > 0.0202 Å-1 |
| ZPtij | ux | uy | uz |
| Px | 2.56 | -0.00 | 0.00 |
| Py | -0.00 | 2.56 | -0.00 |
| Pz | -0.00 | -0.00 | 0.00 |
| ZSij | ux | uy | uz |
| Px | -1.28 | 0.00 | -0.00 |
| Py | -0.00 | -1.28 | 0.00 |
| Pz | -0.00 | 0.00 | -0.00 |
| ZSij | ux | uy | uz |
| Px | -1.28 | 0.00 | -0.00 |
| Py | -0.00 | -1.28 | 0.00 |
| Pz | -0.00 | 0.00 | -0.00 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | 0.48 |
| 1 | S | -0.24 |
| 2 | S | -0.24 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 5.335 |
| Interband polarizability (y) [Å] | 5.335 |
| Interband polarizability (z) [Å] | 0.352 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.51 |
| Phonons only (y) | 0.51 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 5.85 |
| Total (phonons + electrons) (y) | 5.85 |
| Total (phonons + electrons) (z) | 0.35 |
| Exciton binding energy (BSE) [eV] | 0.71 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 299.6 | 2 |
| Mode 3 | 319.5 | 2 |
| Mode 4 | 331. | 1 |
| Mode 5 | 337.6 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1PtS2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | PtS2 |
| Reduced formula | PtS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 11.060 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtS2/PtS2-77caffd1d3ed |
| Old uid | PtS2-77caffd1d3ed |
| 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] | 2.464 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.688 |
| Direct band gap (PBE) [eV] | 1.771 |
| gap_dir_nosoc | 1.863 |
| Vacuum level [eV] | 3.656 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.402 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.246 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.558 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.488 |
| Direct band gap (HSE06) [eV] | 2.608 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.466 |
| Miscellaneous details | |
|---|---|
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.874 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.386 |
| Band gap (G₀W₀) [eV] | 2.945 |
| Direct band gap (G₀W₀) [eV] | 3.108 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -5.497 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -6.969 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -4.024 |
| E_B | 0.714 |
| Interband polarizability (x) [Å] | 5.335 |
| Interband polarizability (y) [Å] | 5.335 |
| Interband polarizability (z) [Å] | 0.352 |
| Static polarizability (phonons) (x) [Å] | 0.511 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.846 |
| Static polarizability (phonons) (y) [Å] | 0.512 |
| Static polarizability (phonons + electrons) (y) [Å] | 5.846 |
| Static polarizability (phonons) (z) [Å] | 0.000 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.352 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -15.694 |
| ICSD id of parent bulk structure | ICSD 41388 |
| COD id of parent bulk structure | COD 1537200 |
| Mono/few-layer report(s) | 10.1002/adma.201504572 |
| 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] | -0.394 |
