| Structure info | |
|---|---|
| Layer group | p2/m11 |
| Layer group number | 14 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 1510294 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.007 |
| Heat of formation [eV/atom] | -0.116 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.956 |
| Band gap (HSE06) [eV] | 1.561 |
| 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 | Au2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 23.606 |
| Thickness [Å] | 2.592 |
| Au2Se2 (2AuSe-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.12 |
| Energy above convex hull [eV/atom] | 0.01 |
| Monolayers from C2DB | |
|---|---|
| Au4Se4 (4AuSe-1) | -0.12 eV/atom |
| Au2Se2, (2AuSe-1) | -0.12 eV/atom |
| Se2Au4 (2SeAu2-1) | -0.04 eV/atom |
| Au2Se4 (2AuSe2-1) | 0.03 eV/atom |
| Au2Se2 (2AuSe-2) | 0.12 eV/atom |
| AuSe2 (1AuSe2-1) | 0.18 eV/atom |
| Au2Se2 (2AuSe-3) | 0.19 eV/atom |
| Au2Se2 (2AuSe-4) | 0.20 eV/atom |
| AuSe2 (1AuSe2-2) | 0.21 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Au2Se2 (2AuSe-5) | 0.22 eV/atom |
| Au2Se2 (2AuSe-6) | 0.23 eV/atom |
| Au2Se2 (2AuSe-7) | 0.29 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| SeAu2 (1SeAu2-1) | 0.29 eV/atom |
| AuSe2 (1AuSe2-3) | 0.36 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -2.89 | -0.79 | -0.00 |
| X | -4.33 | -0.53 | -0.00 |
| S | -4.79 | -0.84 | -0.00 |
| Y | -0.40 | -0.54 | -0.00 |
| kVBM | -0.40 | -0.54 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | -1.06 | -0.23 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -3.27 | -0.36 | -0.00 |
| X | -5.04 | -1.40 | -0.00 |
| S | -4.35 | -0.64 | -0.00 |
| Y | -3.83 | -1.07 | -0.00 |
| kCBM | -1.47 | -0.77 | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 34.13 | 3.78 | -0.00 |
| yy | 3.73 | 9.48 | -0.00 |
| xy | 0.00 | 0.00 | 6.29 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 6.29 N/m |
| Eigenvalue 1 | 8.92 N/m |
| Eigenvalue 2 | 34.69 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.956 |
| Direct band gap (PBE) | 1.439 |
| Valence band maximum wrt. vacuum (PBE) | -5.528 |
| Conduction band minimum wrt. vacuum (PBE) | -4.572 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.561 |
| Direct band gap (HSE06) | 2.078 |
| Valence band maximum wrt. vacuum (HSE06) | -5.971 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.409 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.58 m0 |
| Max eff. mass | 1.00 m0 |
| DOS eff. mass | 0.76 m0 |
| Crystal coordinates | [0.000, 0.500] |
| Warping parameter | -0.001 |
| Barrier height | > 39.4 meV |
| Distance to barrier | > 0.0167 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.31 m0 |
| Max eff. mass | 1.36 m0 |
| DOS eff. mass | 0.70 m0 |
| Crystal coordinates | [0.273, -0.000] |
| Warping parameter | 0.006 |
| Barrier height | > 20.5 meV |
| Distance to barrier | > 0.0169 Å-1 |
| ZAuij | ux | uy | uz |
| Px | -0.22 | -0.00 | 0.00 |
| Py | -0.00 | 0.20 | 0.25 |
| Pz | -0.00 | 0.15 | -0.00 |
| ZAuij | ux | uy | uz |
| Px | 3.20 | 0.00 | 0.00 |
| Py | 0.00 | 0.22 | -0.70 |
| Pz | 0.00 | -0.13 | 0.00 |
| ZSeij | ux | uy | uz |
| Px | -1.49 | 0.00 | -0.00 |
| Py | -0.00 | -0.21 | 0.23 |
| Pz | -0.00 | -0.01 | 0.00 |
| ZSeij | ux | uy | uz |
| Px | -1.49 | -0.00 | 0.00 |
| Py | 0.00 | -0.21 | 0.23 |
| Pz | 0.00 | -0.01 | 0.00 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Au | 0.00 |
| 1 | Se | -0.07 |
| 2 | Au | 0.13 |
| 3 | Se | -0.07 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.169 |
| Interband polarizability (y) [Å] | 2.573 |
| Interband polarizability (z) [Å] | 0.308 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.43 |
| Phonons only (y) | 0.05 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 4.60 |
| Total (phonons + electrons) (y) | 2.62 |
| Total (phonons + electrons) (z) | 0.31 |
| Exciton binding energy (BSE) [eV] | 0.97 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.1 | 3 |
| Mode 2 | 55.7 | 1 |
| Mode 3 | 70.4 | 1 |
| Mode 4 | 103.7 | 1 |
| Mode 5 | 166.7 | 1 |
| Mode 6 | 182.8 | 1 |
| Mode 7 | 201.4 | 1 |
| Mode 8 | 228.1 | 2 |
| Mode 9 | 243. | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AuSe-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Au2Se2 |
| Reduced formula | AuSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 23.606 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/AuSe/Au2Se2-3a5cf30b34d6 |
| Old uid | Au2Se2-3a5cf30b34d6 |
| 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] | 2.592 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.956 |
| Direct band gap (PBE) [eV] | 1.439 |
| gap_dir_nosoc | 1.551 |
| Vacuum level [eV] | 2.455 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.050 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.528 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.572 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.561 |
| Direct band gap (HSE06) [eV] | 2.078 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.218 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.971 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.409 |
| E_B | 0.965 |
| Interband polarizability (x) [Å] | 4.169 |
| Interband polarizability (y) [Å] | 2.573 |
| Interband polarizability (z) [Å] | 0.308 |
| Static polarizability (phonons) (x) [Å] | 0.431 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.600 |
| Static polarizability (phonons) (y) [Å] | 0.046 |
| Static polarizability (phonons + electrons) (y) [Å] | 2.620 |
| Static polarizability (phonons) (z) [Å] | 0.003 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.311 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -13.688 |
| COD id of parent bulk structure | COD 1510294 |
| 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] | 0.007 |
| Heat of formation [eV/atom] | -0.116 |
