| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 5910006 |
| Mono/few-layer report(s) | 10.1021/jacs.5b03807 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.585 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.159 |
| Band gap (HSE06) [eV] | 2.167 |
| Band gap (G₀W₀) [eV] | 2.885 |
| 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 | ZrS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.743 |
| Thickness [Å] | 2.892 |
| ZrS2 (1ZrS2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.59 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| ZrS2, (1ZrS2-1) | -1.59 eV/atom |
| Zr2S4 (2ZrS2-1) | -1.52 eV/atom |
| Zr2S4 (2ZrS2-2) | -1.40 eV/atom |
| ZrS2 (1ZrS2-2) | -1.40 eV/atom |
| ZrS2 (1ZrS2-3) | -1.28 eV/atom |
| Zr2S6 (2ZrS3-1) | -1.25 eV/atom |
| S2Zr3 (1S2Zr3-1) | -1.24 eV/atom |
| S2Zr2 (2SZr-1) | -1.15 eV/atom |
| S2Zr2 (2SZr-2) | -1.03 eV/atom |
| S2Zr2 (2SZr-3) | -0.96 eV/atom |
| S2Zr2 (2SZr-4) | -0.93 eV/atom |
| S2Zr2 (2SZr-5) | -0.91 eV/atom |
| Zr2S10 (2ZrS5-1) | -0.70 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 | -3.24 | 0.01 |
| M | -1.23 | -5.22 | 3.46 |
| K | 0.93 | 0.92 | 0.02 |
| kVBM | -3.26 | -3.24 | 0.01 |
| xx | yy | xy | |
| Band gap [eV] | 5.40 | 6.15 | -0.74 |
| DCB [eV] | xx | yy | xy |
| Γ | -2.51 | -2.56 | 0.05 |
| M | 2.14 | 2.91 | -0.73 |
| K | -6.20 | -6.19 | 0.02 |
| kCBM | 2.14 | 2.91 | -0.73 |
| Cij (N/m) | xx | yy | xy |
| xx | 75.66 | 12.34 | -0.27 |
| yy | 12.36 | 75.57 | -0.25 |
| xy | 0.00 | 0.00 | 61.84 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 61.84 N/m |
| Eigenvalue 1 | 63.27 N/m |
| Eigenvalue 2 | 87.97 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.159 |
| Direct band gap (PBE) | 1.643 |
| Valence band maximum wrt. vacuum (PBE) | -6.426 |
| Conduction band minimum wrt. vacuum (PBE) | -5.266 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.167 |
| Direct band gap (HSE06) | 2.853 |
| Valence band maximum wrt. vacuum (HSE06) | -6.972 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.805 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 2.885 |
| Direct band gap (G₀W₀) | 3.577 |
| Valence band maximum wrt. vacuum (G₀W₀) | -7.501 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -4.616 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.34 m0 |
| Max eff. mass | 0.34 m0 |
| DOS eff. mass | 0.34 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 152.1 meV |
| Distance to barrier | > 0.0196 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.28 m0 |
| Max eff. mass | 2.01 m0 |
| DOS eff. mass | 0.76 m0 |
| Crystal coordinates | [0.500, 0.000] |
| Warping parameter | 0.004 |
| Barrier height | > 27.3 meV |
| Distance to barrier | > 0.0196 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 6.92 | -0.00 | 0.01 |
| Py | 0.00 | 6.92 | -0.01 |
| Pz | -0.00 | 0.00 | 0.56 |
| ZSij | ux | uy | uz |
| Px | -3.46 | 0.00 | -0.00 |
| Py | -0.00 | -3.46 | 0.00 |
| Pz | 0.00 | 0.00 | -0.28 |
| ZSij | ux | uy | uz |
| Px | -3.46 | 0.00 | -0.00 |
| Py | -0.00 | -3.46 | 0.00 |
| Pz | 0.00 | 0.00 | -0.28 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 2.08 |
| 1 | S | -1.04 |
| 2 | S | -1.04 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.207 |
| Interband polarizability (y) [Å] | 4.207 |
| Interband polarizability (z) [Å] | 0.345 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 19.21 |
| Phonons only (y) | 18.02 |
| Phonons only (z) | 0.03 |
| Total (phonons + electrons) (x) | 23.42 |
| Total (phonons + electrons) (y) | 22.23 |
| Total (phonons + electrons) (z) | 0.37 |
| Exciton binding energy (BSE) [eV] | 0.63 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 153.2 | 2 |
| Mode 3 | 250.9 | 2 |
| Mode 4 | 312.9 | 1 |
| Mode 5 | 338.5 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrS2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrS2 |
| Reduced formula | ZrS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 11.743 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrS2/ZrS2-8913f4e54692 |
| Old uid | ZrS2-8913f4e54692 |
| 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] | 2.892 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.159 |
| Direct band gap (PBE) [eV] | 1.643 |
| gap_dir_nosoc | 1.690 |
| Vacuum level [eV] | 3.700 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.846 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.426 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.266 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.167 |
| Direct band gap (HSE06) [eV] | 2.853 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (HSE) [eV] | -5.982 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.972 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.805 |
| Band gap (G₀W₀) [eV] | 2.885 |
| Direct band gap (G₀W₀) [eV] | 3.577 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -6.058 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -7.501 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -4.616 |
| E_B | 0.633 |
| Interband polarizability (x) [Å] | 4.207 |
| Interband polarizability (y) [Å] | 4.207 |
| Interband polarizability (z) [Å] | 0.345 |
| Static polarizability (phonons) (x) [Å] | 19.209 |
| Static polarizability (phonons + electrons) (x) [Å] | 23.416 |
| Static polarizability (phonons) (y) [Å] | 18.021 |
| Static polarizability (phonons + electrons) (y) [Å] | 22.227 |
| Static polarizability (phonons) (z) [Å] | 0.025 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.370 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -20.316 |
| COD id of parent bulk structure | COD 5910006 |
| Mono/few-layer report(s) | 10.1021/jacs.5b03807 |
| 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] | -1.585 |
