| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| Exciton binding energy (BSE) [eV] | 0.51 |
| 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 |
