| Structure info | |
|---|---|
| Layer group | p2/m11 |
| Layer group number | 14 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.127 |
| Heat of formation [eV/atom] | -0.086 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.624 |
| Band gap (HSE06) [eV] | 1.311 |
| Band gap (G₀W₀) [eV] | 1.584 |
| 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 | Cu2S2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 18.144 |
| Thickness [Å] | 2.357 |
| Cu2S2 (2CuS-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.09 |
| Energy above convex hull [eV/atom] | 0.13 |
| Monolayers from C2DB | |
|---|---|
| S4Cu6 (2S2Cu3-1) | -0.21 eV/atom |
| S4Cu6 (2S2Cu3-2) | -0.21 eV/atom |
| S2Cu4 (2SCu2-1) | -0.16 eV/atom |
| S2Cu4 (2SCu2-2) | -0.13 eV/atom |
| S4Cu6 (2S2Cu3-3) | -0.12 eV/atom |
| S4Cu6 (2S2Cu3-4) | -0.11 eV/atom |
| S6Cu12 (6SCu2-1) | -0.10 eV/atom |
| Cu2S2 (2CuS-1) | -0.10 eV/atom |
| Cu2S2, (2CuS-2) | -0.09 eV/atom |
| Cu2S2 (2CuS-3) | -0.05 eV/atom |
| Cu2S4 (2CuS2-1) | -0.03 eV/atom |
| Cu2S2 (2CuS-4) | -0.00 eV/atom |
| Cu2S2 (2CuS-5) | 0.03 eV/atom |
| Cu2S2 (2CuS-6) | 0.04 eV/atom |
| SCu2 (1SCu2-1) | 0.12 eV/atom |
| Cu4S14 (2Cu2S7-1) | 0.15 eV/atom |
| CuS2 (1CuS2-1) | 0.16 eV/atom |
| CuS2 (1CuS2-2) | 0.22 eV/atom |
| Cu2S5 (1Cu2S5-1) | 0.27 eV/atom |
| CuS2 (1CuS2-3) | 0.28 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 | 0.72 | -2.50 | -0.00 |
| X | -2.28 | -0.01 | -0.00 |
| S | -2.76 | 1.07 | -0.00 |
| Y | 3.80 | 1.03 | -0.00 |
| kVBM | 3.80 | 1.03 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | -2.91 | -0.47 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -4.50 | 0.97 | -0.00 |
| X | -1.21 | -0.16 | -0.00 |
| S | -0.45 | 0.98 | -0.00 |
| Y | -5.09 | 0.50 | -0.00 |
| kCBM | 0.90 | 0.56 | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 43.28 | 2.91 | -0.00 |
| yy | 3.28 | 8.10 | -0.00 |
| xy | 0.00 | 0.00 | 4.66 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.66 N/m |
| Eigenvalue 1 | 7.83 N/m |
| Eigenvalue 2 | 43.55 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | 0.00 |
| y | 0.00 | -0.00 | 0.00 |
| z | -0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | -0.00 |
| y | -0.00 | 0.00 | -0.00 |
| z | 0.00 | 0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.624 |
| Direct band gap (PBE) | 1.082 |
| Valence band maximum wrt. vacuum (PBE) | -5.896 |
| Conduction band minimum wrt. vacuum (PBE) | -5.273 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.311 |
| Direct band gap (HSE06) | 1.803 |
| Valence band maximum wrt. vacuum (HSE06) | -6.783 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.472 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 1.584 |
| Direct band gap (G₀W₀) | 2.009 |
| Valence band maximum wrt. vacuum (G₀W₀) | -6.536 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -4.952 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.06 m0 |
| Max eff. mass | 5.51 m0 |
| DOS eff. mass | 2.37 m0 |
| Crystal coordinates | [0.000, 0.500] |
| Warping parameter | -0.002 |
| Barrier height | > 9.1 meV |
| Distance to barrier | > 0.0187 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.37 m0 |
| Max eff. mass | 1.59 m0 |
| DOS eff. mass | 0.81 m0 |
| Crystal coordinates | [0.264, 0.000] |
| Warping parameter | 0.003 |
| Barrier height | > 28.9 meV |
| Distance to barrier | > 0.0188 Å-1 |
| ZCuij | ux | uy | uz |
| Px | 0.26 | 0.00 | 0.00 |
| Py | 0.00 | -0.28 | -0.33 |
| Pz | 0.00 | 0.08 | 0.07 |
| ZCuij | ux | uy | uz |
| Px | 2.65 | -0.00 | -0.00 |
| Py | 0.00 | 0.13 | -0.14 |
| Pz | 0.00 | -0.04 | 0.01 |
| ZSij | ux | uy | uz |
| Px | -1.45 | 0.00 | -0.00 |
| Py | 0.00 | 0.08 | 0.23 |
| Pz | -0.00 | -0.02 | -0.04 |
| ZSij | ux | uy | uz |
| Px | -1.45 | -0.00 | 0.00 |
| Py | -0.00 | 0.08 | 0.23 |
| Pz | 0.00 | -0.02 | -0.04 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cu | 0.41 |
| 1 | S | -0.50 |
| 2 | Cu | 0.59 |
| 3 | S | -0.50 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 6.341 |
| Interband polarizability (y) [Å] | 2.874 |
| Interband polarizability (z) [Å] | 0.292 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.40 |
| Phonons only (y) | 0.02 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 6.74 |
| Total (phonons + electrons) (y) | 2.89 |
| Total (phonons + electrons) (z) | 0.29 |
| Exciton binding energy (BSE) [eV] | 0.95 |
| Element | Relations |
|---|---|
| xxy | xxy=xyx |
| xxz | xxz=xzx |
| yxx | |
| yyy | |
| yyz | yyz=yzy |
| yzz | |
| Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=zxy=zxz=zyx= zzx |
| zxx | |
| zyy | |
| zyz | zyz=zzy |
| zzz |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.3 | 3 |
| Mode 2 | 86. | 1 |
| Mode 3 | 100. | 1 |
| Mode 4 | 146.9 | 1 |
| Mode 5 | 263.4 | 1 |
| Mode 6 | 296.2 | 1 |
| Mode 7 | 319.1 | 1 |
| Mode 8 | 375.4 | 1 |
| Mode 9 | 379.3 | 1 |
| Mode 10 | 420.4 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2CuS-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Cu2S2 |
| Reduced formula | CuS |
| Stoichiometry | AB |
| Unit cell area [Å2] | 18.144 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/CuS/Cu2S2-ed5f6e977271 |
| Old uid | Cu2S2-ed5f6e977271 |
| 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] | 2.357 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.624 |
| Direct band gap (PBE) [eV] | 1.082 |
| gap_dir_nosoc | 1.087 |
| Vacuum level [eV] | 2.386 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.584 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.896 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.273 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.311 |
| Miscellaneous details | |
|---|---|
| Direct band gap (HSE06) [eV] | 1.803 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.128 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.783 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.472 |
| Band gap (G₀W₀) [eV] | 1.584 |
| Direct band gap (G₀W₀) [eV] | 2.009 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -5.744 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -6.536 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -4.952 |
| E_B | 0.949 |
| Interband polarizability (x) [Å] | 6.341 |
| Interband polarizability (y) [Å] | 2.874 |
| Interband polarizability (z) [Å] | 0.292 |
| Static polarizability (phonons) (x) [Å] | 0.402 |
| Static polarizability (phonons + electrons) (x) [Å] | 6.742 |
| Static polarizability (phonons) (y) [Å] | 0.019 |
| Static polarizability (phonons + electrons) (y) [Å] | 2.893 |
| Static polarizability (phonons) (z) [Å] | 0.001 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.293 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -15.851 |
| 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] | 0.127 |
| Heat of formation [eV/atom] | -0.086 |
