| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.026 |
| Heat of formation [eV/atom] | -0.265 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.558 |
| Band gap (HSE06) [eV] | 0.906 |
| Band gap (G₀W₀) [eV] | 1.615 |
| PdSe2 (1PdSe2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.26 |
| Energy above convex hull [eV/atom] | 0.03 |
| Monolayers from C2DB | |
|---|---|
| Pd2Se4, (2PdSe2-1) | -0.29 eV/atom |
| Pd17Se32, (1Pd17Se32-1) | -0.28 eV/atom |
| Pd18Se32, (2Pd9Se16-1) | -0.27 eV/atom |
| PdSe2, (1PdSe2-1) | -0.26 eV/atom |
| Pd19Se32, (1Pd19Se32-1) | -0.25 eV/atom |
| Pd2Se4, (2PdSe2-2) | -0.25 eV/atom |
| Pd2Se2, (2PdSe-1) | -0.23 eV/atom |
| Pd2Se2, (2PdSe-2) | -0.20 eV/atom |
| Pd2Se2, (2PdSe-3) | -0.16 eV/atom |
| Pd2Se6, (2PdSe3-1) | -0.13 eV/atom |
| Pd2Se6, (2PdSe3-2) | -0.12 eV/atom |
| Pd2Se2, (2PdSe-4) | -0.11 eV/atom |
| PdSe2, (1PdSe2-2) | -0.02 eV/atom |
| Pd2Se2, (2PdSe-5) | 0.05 eV/atom |
| Pd2Se2, (2PdSe-6) | 0.06 eV/atom |
| PdSe2, (1PdSe2-3) | 0.06 eV/atom |
| Se2, (2Se-1) | 0.21 eV/atom |
| Se2, (2Se-2) | 0.29 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 54.95 | 12.61 | -0.01 |
| yy | 12.96 | 54.61 | -0.00 |
| xy | 0.00 | 0.00 | 40.25 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 40.25 N/m |
| Eigenvalue 1 | 42.00 N/m |
| Eigenvalue 2 | 67.56 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | -4.19 | -4.20 | -0.01 |
| M | 0.74 | 2.65 | -1.85 |
| K | -1.55 | -1.60 | -0.00 |
| kVBM | -4.19 | -4.20 | -0.01 |
| xx | yy | xy | |
| Band Gap | 2.54 | 2.24 | 0.00 |
| DCB (eV) | xx | yy | xy |
| Γ | -3.34 | -3.33 | -0.00 |
| M | -3.48 | -2.71 | -0.56 |
| K | -0.51 | -0.47 | -0.00 |
| kCBM | -1.65 | -1.97 | -0.00 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.71 m0 |
| Max eff. mass | 0.71 m0 |
| DOS eff. mass | 0.71 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 74.4 meV |
| Distance to barrier | > 0.0193 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.20 m0 |
| Max eff. mass | 0.34 m0 |
| DOS eff. mass | 0.26 m0 |
| Crystal coordinates | [0.229, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 134.8 meV |
| Distance to barrier | > 0.0193 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 0.91 |
| KVP: Direct band gap (HSE06) [eV] | 1.30 |
| Valence band maximum wrt. vacuum level (HSE06) | -5.68 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -4.77 eV |
| Property | Value |
|---|---|
| Band gap (G₀W₀) [eV] | 1.61 |
| Direct band gap (G₀W₀) [eV] | 1.99 |
| Valence band maximum wrt. vacuum level (G₀W₀) | -6.00 eV |
| Conduction band minimum wrt. vacuum level (G₀W₀) | -4.38 eV |
| ZPdij | ux | uy | uz |
| Px | 2.73 | 0.00 | 0.01 |
| Py | -0.00 | 2.73 | -0.01 |
| Pz | 0.00 | -0.00 | -0.00 |
| ZSeij | ux | uy | uz |
| Px | -1.36 | 0.00 | -0.00 |
| Py | 0.00 | -1.36 | 0.00 |
| Pz | -0.00 | 0.00 | 0.00 |
| ZSeij | ux | uy | uz |
| Px | -1.36 | 0.00 | -0.00 |
| Py | 0.00 | -1.36 | 0.00 |
| Pz | -0.00 | 0.00 | 0.00 |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 10.799 |
| Static interband polarizability at (y) [Å] | 10.799 |
| Static interband polarizability at (z) [Å] | 0.387 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 0.72 |
| Phonons only (y) | 0.72 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 11.52 |
| Total (phonons + electrons) (y) | 11.52 |
| Total (phonons + electrons) (z) | 0.39 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 160.1 | 2 |
| Mode 3 | 183.3 | 1 |
| Mode 4 | 230.9 | 2 |
| Mode 5 | 246.3 | 1 |
| Property | Value |
|---|---|
| The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV]. | 0.40 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pd | 0.21 |
| 1 | Se | -0.10 |
| 2 | Se | -0.10 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1PdSe2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | PdSe2 |
| Reduced formula | PdSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 12.080 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PdSe2/PdSe2-f7acacb69123 |
| Old uid | PdSe2-f7acacb69123 |
| Inversion symmetry | Yes |
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.558 |
| gap_dir | 0.891 |
| gap_dir_nosoc | 0.973 |
| Vacuum level [eV] | 3.523 |
| Fermi level [eV] | -1.534 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.906 |
| gap_dir_hse | 1.302 |
| vbm_hse | -2.152 |
| cbm_hse | -1.245 |
| Miscellaneous details | |
|---|---|
| Band gap (G₀W₀) [eV] | 1.615 |
| gap_dir_gw | 1.987 |
| vbm_gw | -2.477 |
| cbm_gw | -0.862 |
| E_B | 0.398 |
| Static interband polarizability at (x) [Å] | 10.799 |
| Static interband polarizability at (y) [Å] | 10.799 |
| Static interband polarizability at (z) [Å] | 0.387 |
| Static polarizability (phonons) (x) [Å] | 0.717 |
| Static polarizability (phonons + electrons) (x) [Å] | 11.517 |
| Static polarizability (phonons) (y) [Å] | 0.722 |
| Static polarizability (phonons + electrons) (y) [Å] | 11.521 |
| Static polarizability (phonons) (z) [Å] | 0.000 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.387 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -11.580 |
| Magnetic state | NM |
| 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] | 0.026 |
| Heat of formation [eV/atom] | -0.265 |
