| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 1539555 |
| Mono/few-layer report(s) | 10.3390/app6090264 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.367 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.337 |
| Band gap (HSE06) [eV] | 1.202 |
| Band gap (G₀W₀) [eV] | 1.691 |
| 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 | ZrSe2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 12.471 |
| Thickness [Å] | 3.161 |
| ZrSe2 (1ZrSe2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.37 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Zr7Se12 (1Zr7Se12-1) | -1.38 eV/atom |
| ZrSe2, (1ZrSe2-1) | -1.37 eV/atom |
| Zr8Se12 (4Zr2Se3-1) | -1.35 eV/atom |
| Zr9Se12 (3Zr3Se4-1) | -1.30 eV/atom |
| Zr2Se4 (2ZrSe2-1) | -1.29 eV/atom |
| ZrSe2 (1ZrSe2-2) | -1.22 eV/atom |
| Zr2Se6 (2ZrSe3-1) | -1.08 eV/atom |
| Se2Zr3 (1Se2Zr3-1) | -1.07 eV/atom |
| ZrSe2 (1ZrSe2-3) | -1.05 eV/atom |
| Se2Zr2 (2SeZr-1) | -0.91 eV/atom |
| Se2Zr2 (2SeZr-2) | -0.85 eV/atom |
| Se2Zr2 (2SeZr-3) | -0.83 eV/atom |
| Zr2Se10 (2ZrSe5-1) | -0.73 eV/atom |
| Se2Zr2 (2SeZr-4) | -0.73 eV/atom |
| Se2Zr2 (2SeZr-5) | -0.70 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 | -4.73 | -4.72 | -0.00 |
| M | -1.74 | -6.21 | 3.85 |
| K | 0.63 | 0.62 | -0.00 |
| kVBM | -4.73 | -4.72 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | 5.67 | 6.49 | -0.82 |
| DCB [eV] | xx | yy | xy |
| Γ | -3.25 | -3.31 | -0.00 |
| M | 0.94 | 1.77 | -0.82 |
| K | -6.89 | -6.90 | -0.00 |
| kCBM | 0.94 | 1.77 | -0.82 |
| Cij (N/m) | xx | yy | xy |
| xx | 64.57 | 12.00 | 0.00 |
| yy | 11.80 | 64.63 | 0.00 |
| xy | 0.00 | 0.00 | 51.52 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 51.52 N/m |
| Eigenvalue 1 | 52.69 N/m |
| Eigenvalue 2 | 76.50 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.337 |
| Direct band gap (PBE) | 0.954 |
| Valence band maximum wrt. vacuum (PBE) | -5.457 |
| Conduction band minimum wrt. vacuum (PBE) | -5.121 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.202 |
| Direct band gap (HSE06) | 2.020 |
| Valence band maximum wrt. vacuum (HSE06) | -5.886 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.684 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 1.691 |
| Direct band gap (G₀W₀) | 2.471 |
| Valence band maximum wrt. vacuum (G₀W₀) | -6.310 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -4.619 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.20 m0 |
| Max eff. mass | 0.20 m0 |
| DOS eff. mass | 0.20 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 245.5 meV |
| Distance to barrier | > 0.019 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.19 m0 |
| Max eff. mass | 1.89 m0 |
| DOS eff. mass | 0.61 m0 |
| Crystal coordinates | [0.500, 0.000] |
| Warping parameter | 0.006 |
| Barrier height | > 27.3 meV |
| Distance to barrier | > 0.019 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 7.55 | -0.00 | 0.02 |
| Py | -0.00 | 7.55 | -0.01 |
| Pz | 0.00 | 0.00 | 0.46 |
| ZSeij | ux | uy | uz |
| Px | -3.78 | 0.00 | -0.01 |
| Py | 0.00 | -3.78 | 0.01 |
| Pz | -0.00 | -0.00 | -0.23 |
| ZSeij | ux | uy | uz |
| Px | -3.78 | 0.00 | -0.01 |
| Py | 0.00 | -3.78 | 0.01 |
| Pz | -0.00 | 0.00 | -0.23 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.90 |
| 1 | Se | -0.95 |
| 2 | Se | -0.95 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 6.558 |
| Interband polarizability (y) [Å] | 6.558 |
| 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) | 31.22 |
| Phonons only (y) | 31.25 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 37.77 |
| Total (phonons + electrons) (y) | 37.81 |
| Total (phonons + electrons) (z) | 0.40 |
| Exciton binding energy (BSE) [eV] | 0.38 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 102.5 | 2 |
| Mode 3 | 142.8 | 2 |
| Mode 4 | 186.8 | 1 |
| Mode 5 | 250.8 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrSe2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrSe2 |
| Reduced formula | ZrSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 12.471 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrSe2/ZrSe2-7dc2a0a57b42 |
| Old uid | ZrSe2-7dc2a0a57b42 |
| 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] | 3.161 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.337 |
| Direct band gap (PBE) [eV] | 0.954 |
| gap_dir_nosoc | 1.126 |
| Vacuum level [eV] | 3.819 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.289 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.457 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.121 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.202 |
| Direct band gap (HSE06) [eV] | 2.020 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (HSE) [eV] | -5.336 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.886 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.684 |
| Band gap (G₀W₀) [eV] | 1.691 |
| Direct band gap (G₀W₀) [eV] | 2.471 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -5.465 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -6.310 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -4.619 |
| E_B | 0.381 |
| Interband polarizability (x) [Å] | 6.558 |
| Interband polarizability (y) [Å] | 6.558 |
| Interband polarizability (z) [Å] | 0.385 |
| Static polarizability (phonons) (x) [Å] | 31.217 |
| Static polarizability (phonons + electrons) (x) [Å] | 37.775 |
| Static polarizability (phonons) (y) [Å] | 31.251 |
| Static polarizability (phonons + electrons) (y) [Å] | 37.810 |
| Static polarizability (phonons) (z) [Å] | 0.018 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.403 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -18.470 |
| COD id of parent bulk structure | COD 1539555 |
| Mono/few-layer report(s) | 10.3390/app6090264 |
| 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] | -1.367 |
