| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.087 |
| Heat of formation [eV/atom] | -0.006 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.474 |
| Band gap (HSE06) [eV] | 1.994 |
| Band gap (G₀W₀) [eV] | 2.647 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 69 |
| Layer group | p3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Space group (bulk in AA-stacking) | P3m1 |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | TeGe |
| Stoichiometry | AB |
| Number of atoms | 2 |
| Unit cell area [Å2] | 13.467 |
| Thickness [Å] | 1.560 |
| GeTe (1GeTe-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.01 |
| Energy above convex hull [eV/atom] | 0.09 |
| Monolayers from C2DB | |
|---|---|
| Te2Ge2 (2GeTe-1) | -0.04 eV/atom |
| TeGe, (1GeTe-1) | -0.01 eV/atom |
| Te2Ge2 (2GeTe-2) | -0.00 eV/atom |
| Te2Ge (1GeTe2-1) | 0.07 eV/atom |
| Te2Ge (1GeTe2-2) | 0.08 eV/atom |
| Te4Ge2 (2GeTe2-1) | 0.14 eV/atom |
| Te2 (2Te-1) | 0.16 eV/atom |
| Te2Ge (1GeTe2-3) | 0.20 eV/atom |
| Te4Ge2 (2GeTe2-2) | 0.27 eV/atom |
| Te2 (2Te-2) | 0.29 eV/atom |
| Te2Ge2 (2GeTe-3) | 0.38 eV/atom |
| Ge2 (2Ge-1) | 0.48 eV/atom |
| Ge2 (2Ge-2) | 0.49 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -5.44 | -5.43 | -0.00 |
| M | 1.38 | 0.28 | 0.81 |
| K | 1.31 | 1.31 | 0.00 |
| kVBM | -5.44 | -5.43 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | 6.86 | 3.22 | -3.25 |
| DCB [eV] | xx | yy | xy |
| Γ | -7.75 | -7.76 | -0.00 |
| M | 0.07 | -4.93 | 4.44 |
| K | 2.80 | 2.80 | 0.00 |
| kCBM | 1.42 | -2.20 | -3.25 |
| Cij (N/m) | xx | yy | xy |
| xx | 29.84 | 5.25 | -0.00 |
| yy | 5.23 | 29.81 | -0.00 |
| xy | 0.00 | 0.00 | 23.74 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 23.74 N/m |
| Eigenvalue 1 | 24.59 N/m |
| Eigenvalue 2 | 35.07 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.09 |
| y | -0.11 | 0.11 | -0.00 |
| z | 0.02 | 0.02 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.15 |
| y | -0.15 | 0.15 | 0.00 |
| z | 0.02 | 0.02 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.474 |
| Direct band gap (PBE) | 1.671 |
| Valence band maximum wrt. vacuum (PBE) | -4.954 |
| Conduction band minimum wrt. vacuum (PBE) | -3.480 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.994 |
| Direct band gap (HSE06) | 2.293 |
| Valence band maximum wrt. vacuum (HSE06) | -5.273 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.278 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 2.647 |
| Direct band gap (G₀W₀) | 2.969 |
| Valence band maximum wrt. vacuum (G₀W₀) | -5.812 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -3.165 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.20 m0 |
| Max eff. mass | 0.21 m0 |
| DOS eff. mass | 0.20 m0 |
| Crystal coordinates | [-0.000, -0.000] |
| Warping parameter | -0.001 |
| Barrier height | > 171.7 meV |
| Distance to barrier | > 0.0183 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.20 m0 |
| Max eff. mass | 0.50 m0 |
| DOS eff. mass | 0.31 m0 |
| Crystal coordinates | [0.309, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 83.7 meV |
| Distance to barrier | > 0.0184 Å-1 |
| ZGeij | ux | uy | uz |
| Px | 1.62 | -0.00 | -0.00 |
| Py | -0.00 | 1.62 | 0.00 |
| Pz | -0.00 | -0.00 | 0.13 |
| ZTeij | ux | uy | uz |
| Px | -1.62 | 0.00 | 0.00 |
| Py | -0.00 | -1.62 | -0.00 |
| Pz | -0.00 | -0.00 | -0.13 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ge | 0.33 |
| 1 | Te | -0.33 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.837 |
| Interband polarizability (y) [Å] | 3.837 |
| Interband polarizability (z) [Å] | 0.318 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.60 |
| Phonons only (y) | 0.60 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 4.44 |
| Total (phonons + electrons) (y) | 4.44 |
| Total (phonons + electrons) (z) | 0.32 |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=yyz=yzy |
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy |
| zxx | zxx=zyy |
| zzz |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=yyz=yzy |
| yyy | yyy=-xyx=-yxx=-xxy |
| Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=yzz=zxy=zxz= zyx=zyz=zzx=zzy |
| zxx | zxx=zyy |
| zzz |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 173.4 | 2 |
| Mode 3 | 231.7 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1GeTe-1 |
| Number of atoms | 2 |
| Number of species | 2 |
| Formula | TeGe |
| Reduced formula | TeGe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 13.467 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/GeTe/GeTe-eadd37f03ca5 |
| Old uid | GeTe-eadd37f03ca5 |
| Space group (bulk in AA-stacking) | P3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group number | 69 |
| Layer group | p3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 1.560 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.474 |
| Direct band gap (PBE) [eV] | 1.671 |
| gap_dir_nosoc | 1.985 |
| Vacuum level [eV] | 2.628 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.217 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.954 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.480 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.994 |
| Miscellaneous details | |
|---|---|
| Direct band gap (HSE06) [eV] | 2.293 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.352 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.273 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.278 |
| Band gap (G₀W₀) [eV] | 2.647 |
| Direct band gap (G₀W₀) [eV] | 2.969 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -4.526 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -5.812 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -3.165 |
| Interband polarizability (x) [Å] | 3.837 |
| Interband polarizability (y) [Å] | 3.837 |
| Interband polarizability (z) [Å] | 0.318 |
| Static polarizability (phonons) (x) [Å] | 0.599 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.436 |
| Static polarizability (phonons) (y) [Å] | 0.599 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.436 |
| Static polarizability (phonons) (z) [Å] | 0.002 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.320 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -7.733 |
| 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] | 0.087 |
| Heat of formation [eV/atom] | -0.006 |
