| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 9008967 |
| ICSD id of parent bulk structure | ICSD 640503 |
| Mono/few-layer report(s) | 10.1088/2053-1583/aab390 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.538 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.404 |
| Band gap (HSE06) [eV] | 2.055 |
| Band gap (G₀W₀) [eV] | 2.740 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | In2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 14.376 |
| Thickness [Å] | 5.367 |
| In2Se2 (2InSe-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.54 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| In2Se2, (2InSe-1) | -0.54 eV/atom |
| In2Se2 (2InSe-2) | -0.53 eV/atom |
| In4Se6 (2In2Se3-1) | -0.53 eV/atom |
| In2Se3 (1In2Se3-1) | -0.53 eV/atom |
| In8Se12 (4In2Se3-1) | -0.51 eV/atom |
| In3Se4 (1In3Se4-1) | -0.51 eV/atom |
| In2Se2 (2InSe-3) | -0.50 eV/atom |
| In2Se3 (1In2Se3-2) | -0.50 eV/atom |
| Se12In13 (1Se12In13-1) | -0.49 eV/atom |
| In2Se3 (1In2Se3-3) | -0.48 eV/atom |
| Se12In14 (2Se6In7-1) | -0.44 eV/atom |
| Se12In15 (3Se4In5-1) | -0.42 eV/atom |
| In2Se2 (2InSe-4) | -0.39 eV/atom |
| In2Se5 (1In2Se5-1) | -0.36 eV/atom |
| In2Se2 (2InSe-5) | -0.29 eV/atom |
| In2Se2 (2InSe-6) | -0.23 eV/atom |
| In2Se4 (2InSe2-1) | -0.22 eV/atom |
| InSe2 (1InSe2-1) | -0.21 eV/atom |
| In2Se3 (1In2Se3-4) | -0.16 eV/atom |
| In2Se4 (2InSe2-2) | -0.16 eV/atom |
| In2Se4 (2InSe2-3) | -0.11 eV/atom |
| In2Se4 (2InSe2-4) | -0.04 eV/atom |
| InSe4 (1InSe4-1) | 0.04 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 | 1.81 | 1.81 | 0.00 |
| M | 1.03 | 2.62 | -1.28 |
| K | 1.36 | 1.40 | 0.00 |
| kVBM | 2.41 | 2.09 | -0.27 |
| xx | yy | xy | |
| Band gap [eV] | -8.38 | -8.07 | 0.27 |
| DCB [eV] | xx | yy | xy |
| Γ | -5.98 | -5.98 | 0.00 |
| M | -0.24 | -3.82 | 3.06 |
| K | 2.91 | 2.93 | 0.00 |
| kCBM | -5.98 | -5.98 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 51.61 | 15.95 | 0.00 |
| yy | 15.52 | 51.32 | 0.00 |
| xy | 0.00 | 0.00 | 36.87 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 35.74 N/m |
| Eigenvalue 1 | 36.87 N/m |
| Eigenvalue 2 | 67.20 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.04 |
| y | -0.02 | 0.01 | 0.00 |
| z | 0.00 | 0.00 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.31 |
| y | -0.31 | 0.31 | -0.00 |
| z | -0.00 | 0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.404 |
| Direct band gap (PBE) | 1.448 |
| Valence band maximum wrt. vacuum (PBE) | -5.912 |
| Conduction band minimum wrt. vacuum (PBE) | -4.507 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.055 |
| Direct band gap (HSE06) | 2.097 |
| Valence band maximum wrt. vacuum (HSE06) | -6.369 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.313 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 2.740 |
| Direct band gap (G₀W₀) | 2.775 |
| Valence band maximum wrt. vacuum (G₀W₀) | -6.970 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -4.230 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 2.57 m0 |
| Max eff. mass | 11.35 m0 |
| DOS eff. mass | 5.11 m0 |
| Crystal coordinates | [0.080, 0.080] |
| Warping parameter | -0.020 |
| Barrier height | > 4.9 meV |
| Distance to barrier | > 0.0179 Å-1 |
| Property (CBM) | 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 | > 227.8 meV |
| Distance to barrier | > 0.0177 Å-1 |
| ZInij | ux | uy | uz |
| Px | 2.42 | 0.00 | -0.00 |
| Py | -0.00 | 2.42 | 0.00 |
| Pz | -0.00 | 0.00 | 0.26 |
| ZSeij | ux | uy | uz |
| Px | -2.42 | -0.00 | 0.00 |
| Py | -0.00 | -2.42 | -0.00 |
| Pz | 0.00 | 0.00 | -0.26 |
| ZInij | ux | uy | uz |
| Px | 2.42 | 0.00 | 0.00 |
| Py | -0.00 | 2.42 | -0.00 |
| Pz | 0.00 | 0.00 | 0.26 |
| ZSeij | ux | uy | uz |
| Px | -2.42 | -0.00 | -0.00 |
| Py | 0.00 | -2.42 | 0.00 |
| Pz | 0.00 | -0.00 | -0.26 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | In | 0.66 |
| 1 | In | 0.71 |
| 2 | Se | -0.68 |
| 3 | Se | -0.68 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.235 |
| Interband polarizability (y) [Å] | 4.235 |
| Interband polarizability (z) [Å] | 0.561 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.50 |
| Phonons only (y) | 2.50 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 6.74 |
| Total (phonons + electrons) (y) | 6.73 |
| Total (phonons + electrons) (z) | 0.58 |
| Exciton binding energy (BSE) [eV] | 0.67 |
| Element | Relations |
|---|---|
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Element | Relations |
|---|---|
| yyy | yyy=-xyx=-yxx=-xxy |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Miscellaneous details | |
|---|---|
| Unique ID | 2InSe-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | In2Se2 |
| Reduced formula | InSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 14.376 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/InSe/In2Se2-eb204c739879 |
| Old uid | In2Se2-eb204c739879 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 5.367 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.404 |
| Direct band gap (PBE) [eV] | 1.448 |
| gap_dir_nosoc | 1.501 |
| Vacuum level [eV] | 3.968 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.209 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.912 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.507 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.055 |
| Direct band gap (HSE06) [eV] | 2.097 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.243 |
| Miscellaneous details | |
|---|---|
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.369 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.313 |
| Band gap (G₀W₀) [eV] | 2.740 |
| Direct band gap (G₀W₀) [eV] | 2.775 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -5.600 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -6.970 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -4.230 |
| E_B | 0.667 |
| Interband polarizability (x) [Å] | 4.235 |
| Interband polarizability (y) [Å] | 4.235 |
| Interband polarizability (z) [Å] | 0.561 |
| Static polarizability (phonons) (x) [Å] | 2.500 |
| Static polarizability (phonons + electrons) (x) [Å] | 6.735 |
| Static polarizability (phonons) (y) [Å] | 2.500 |
| Static polarizability (phonons + electrons) (y) [Å] | 6.735 |
| Static polarizability (phonons) (z) [Å] | 0.022 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.584 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -14.642 |
| ICSD id of parent bulk structure | ICSD 640503 |
| COD id of parent bulk structure | COD 9008967 |
| Mono/few-layer report(s) | 10.1088/2053-1583/aab390 |
| 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] | -0.538 |
