| Structure info | |
|---|---|
| Layer group | p2/m11 |
| Layer group number | 14 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.101 |
| Heat of formation [eV/atom] | -0.040 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.447 |
| Band gap (HSE06) [eV] | 1.116 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 14 |
| Layer group | p2/m11 |
| Space group number (bulk in AA-stacking) | 10 |
| Space group (bulk in AA-stacking) | P2/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Cu2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 18.266 |
| Thickness [Å] | 2.770 |
| Cu2Se2 (2CuSe-4) | |
|---|---|
| Heat of formation [eV/atom] | -0.04 |
| Energy above convex hull [eV/atom] | 0.10 |
| Monolayers from C2DB | |
|---|---|
| Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
| Se2Cu4 (2SeCu2-1) | -0.11 eV/atom |
| Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
| Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
| Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
| Se5Cu6 (1Se5Cu6-1) | -0.07 eV/atom |
| Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
| Cu2Se2, (2CuSe-4) | -0.04 eV/atom |
| Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
| Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
| CuSe2 (1CuSe2-1) | 0.03 eV/atom |
| Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
| CuSe2 (1CuSe2-2) | 0.12 eV/atom |
| Cu2Se2 (2CuSe-6) | 0.12 eV/atom |
| SeCu2 (1SeCu2-1) | 0.14 eV/atom |
| CuSe2 (1CuSe2-3) | 0.17 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 | 0.56 | -3.70 | 0.00 |
| X | -1.98 | -1.84 | 0.00 |
| S | -2.62 | 0.68 | 0.00 |
| Y | -4.44 | -0.20 | -0.00 |
| kVBM | -4.44 | -0.20 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | 5.80 | 0.71 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -5.52 | 0.99 | -0.00 |
| X | -0.82 | 0.26 | -0.00 |
| S | -0.26 | 1.37 | -0.00 |
| Y | -6.03 | 0.46 | 0.00 |
| kCBM | 1.37 | 0.51 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 40.58 | -1.30 | -0.00 |
| yy | -0.68 | 2.81 | -0.00 |
| xy | 0.00 | 0.00 | 1.92 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 1.92 N/m |
| Eigenvalue 1 | 2.78 N/m |
| Eigenvalue 2 | 40.61 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.447 |
| Direct band gap (PBE) | 0.977 |
| Valence band maximum wrt. vacuum (PBE) | -5.413 |
| Conduction band minimum wrt. vacuum (PBE) | -4.966 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.116 |
| Direct band gap (HSE06) | 1.654 |
| Valence band maximum wrt. vacuum (HSE06) | -6.278 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.162 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.42 m0 |
| Max eff. mass | 0.93 m0 |
| DOS eff. mass | 0.63 m0 |
| Crystal coordinates | [0.000, 0.500] |
| Warping parameter | -0.001 |
| Barrier height | > 83.2 meV |
| Distance to barrier | > 0.0236 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.31 m0 |
| Max eff. mass | 2.17 m0 |
| DOS eff. mass | 0.81 m0 |
| Crystal coordinates | [0.245, 0.000] |
| Warping parameter | 0.003 |
| Barrier height | > 34.3 meV |
| Distance to barrier | > 0.0237 Å-1 |
| ZCuij | ux | uy | uz |
| Px | 0.30 | -0.00 | -0.00 |
| Py | -0.00 | 0.16 | -0.21 |
| Pz | -0.00 | 0.08 | 0.06 |
| ZCuij | ux | uy | uz |
| Px | 2.04 | -0.00 | -0.00 |
| Py | -0.00 | 0.19 | -0.17 |
| Pz | -0.00 | -0.04 | -0.02 |
| ZSeij | ux | uy | uz |
| Px | -1.17 | 0.00 | -0.00 |
| Py | 0.00 | -0.18 | 0.19 |
| Pz | -0.00 | -0.02 | -0.02 |
| ZSeij | ux | uy | uz |
| Px | -1.17 | -0.00 | 0.00 |
| Py | -0.00 | -0.18 | 0.19 |
| Pz | 0.00 | -0.02 | -0.02 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cu | 0.31 |
| 1 | Se | -0.36 |
| 2 | Cu | 0.40 |
| 3 | Se | -0.36 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 8.171 |
| Interband polarizability (y) [Å] | 2.760 |
| Interband polarizability (z) [Å] | 0.343 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.33 |
| Phonons only (y) | 0.07 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 8.50 |
| Total (phonons + electrons) (y) | 2.83 |
| Total (phonons + electrons) (z) | 0.34 |
| Exciton binding energy (BSE) [eV] | 0.86 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2CuSe-4 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Cu2Se2 |
| Reduced formula | CuSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 18.266 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/CuSe/Cu2Se2-0fb3eda814f3 |
| Old uid | Cu2Se2-0fb3eda814f3 |
| Space group (bulk in AA-stacking) | P2/m |
| Space group number (bulk in AA-stacking) | 10 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 14 |
| Layer group | p2/m11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 2.770 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.447 |
| Direct band gap (PBE) [eV] | 0.977 |
| gap_dir_nosoc | 0.989 |
| Vacuum level [eV] | 2.595 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.189 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.413 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.966 |
| minhessianeig | -0.003 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.116 |
| Direct band gap (HSE06) [eV] | 1.654 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.748 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.278 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.162 |
| E_B | 0.859 |
| Interband polarizability (x) [Å] | 8.171 |
| Interband polarizability (y) [Å] | 2.760 |
| Interband polarizability (z) [Å] | 0.343 |
| Static polarizability (phonons) (x) [Å] | 0.329 |
| Static polarizability (phonons + electrons) (x) [Å] | 8.500 |
| Static polarizability (phonons) (y) [Å] | 0.069 |
| Static polarizability (phonons + electrons) (y) [Å] | 2.829 |
| Static polarizability (phonons) (z) [Å] | 0.001 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.345 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -14.479 |
| 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] | 0.101 |
| Heat of formation [eV/atom] | -0.040 |
