| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.111 |
| Heat of formation [eV/atom] | -0.560 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 1.383 |
| Band gap (HSE06) [eV] | 2.216 |
| Band gap (G₀W₀) [eV] | 3.246 |
| SiS2 (1SiS2-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.56 |
| Energy above convex hull [eV/atom] | 0.11 |
| Monolayers from C2DB | |
|---|---|
| Si4S8, (4SiS2-1) | -0.66 eV/atom |
| SiS2, (1SiS2-1) | -0.58 eV/atom |
| SiS2, (1SiS2-2) | -0.56 eV/atom |
| SiS2, (1SiS2-3) | -0.10 eV/atom |
| SSi, (1SSi-1) | -0.06 eV/atom |
| S2Si2, (2SSi-1) | -0.06 eV/atom |
| S2Si2, (2SSi-2) | 0.41 eV/atom |
| S2, (2S-1) | 0.45 eV/atom |
| S2, (2S-2) | 0.62 eV/atom |
| Si2, (2Si-1) | 0.64 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 113.52 | 23.76 | 0.11 |
| yy | 23.77 | 113.23 | -0.00 |
| xy | -0.03 | -0.05 | 89.10 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 89.10 N/m |
| Eigenvalue 1 | 89.61 N/m |
| Eigenvalue 2 | 137.14 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | -7.16 | -7.25 | 0.25 |
| Y | -9.04 | 3.06 | 0.12 |
| H | -7.16 | -7.25 | 0.25 |
| C | 0.04 | -6.01 | -5.04 |
| H1 | -7.16 | -7.25 | 0.25 |
| X | 0.04 | -6.02 | 5.30 |
| kVBM | -8.85 | -2.98 | 0.12 |
| xx | yy | xy | |
| Band Gap | 8.17 | -4.12 | 5.50 |
| DCB (eV) | xx | yy | xy |
| Γ | -14.74 | -14.73 | 0.12 |
| Y | -10.32 | 2.53 | 0.12 |
| H | -14.74 | -14.73 | 0.12 |
| C | -0.68 | -7.09 | -5.36 |
| H1 | -14.74 | -14.73 | 0.12 |
| X | -0.68 | -7.10 | 5.61 |
| kCBM | -0.68 | -7.10 | 5.61 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.20 m0 |
| Max eff. mass | 0.99 m0 |
| DOS eff. mass | 0.45 m0 |
| Crystal coordinates | [0.000, -0.139] |
| Warping parameter | -0.000 |
| Barrier height | > 61.7 meV |
| Distance to barrier | > 0.0218 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.17 m0 |
| Max eff. mass | 0.66 m0 |
| DOS eff. mass | 0.33 m0 |
| Crystal coordinates | [0.500, -0.500] |
| Warping parameter | 0.002 |
| Barrier height | > 108.1 meV |
| Distance to barrier | > 0.0218 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 2.22 |
| KVP: Direct band gap (HSE06) [eV] | 2.86 |
| Valence band maximum wrt. vacuum level (HSE06) | -7.02 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -4.81 eV |
| Property | Value |
|---|---|
| Band gap (G₀W₀) [eV] | 3.25 |
| Direct band gap (G₀W₀) [eV] | 3.84 |
| Valence band maximum wrt. vacuum level (G₀W₀) | -7.74 eV |
| Conduction band minimum wrt. vacuum level (G₀W₀) | -4.49 eV |
| ZSiij | ux | uy | uz |
| Px | 4.24 | 0.00 | 0.00 |
| Py | 0.00 | 4.24 | -0.00 |
| Pz | -0.00 | 0.00 | 0.40 |
| ZSij | ux | uy | uz |
| Px | -2.12 | -0.00 | -0.00 |
| Py | -0.00 | -2.12 | 0.00 |
| Pz | 0.00 | -0.00 | -0.20 |
| ZSij | ux | uy | uz |
| Px | -2.12 | -0.00 | -0.00 |
| Py | -0.00 | -2.12 | 0.00 |
| Pz | 0.00 | 0.00 | -0.20 |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 3.067 |
| Static interband polarizability at (y) [Å] | 3.058 |
| Static interband polarizability at (z) [Å] | 0.348 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 3.27 |
| Phonons only (y) | 3.28 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 6.33 |
| Total (phonons + electrons) (y) | 6.33 |
| Total (phonons + electrons) (z) | 0.36 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Si | 2.30 |
| 1 | S | -1.15 |
| 2 | S | -1.15 |
| cij (e/Ådim-1) | xx | yy | xy |
| x | -0.00 | 0.00 | -0.00 |
| y | 0.00 | -0.00 | -0.01 |
| z | 0.00 | -0.00 | -0.00 |
| cclampedij (e/Ådim-1) | xx | yy | xy |
| x | -0.00 | 0.00 | -0.00 |
| y | 0.00 | -0.00 | -0.00 |
| z | -0.00 | 0.00 | -0.00 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1SiS2-2 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | SiS2 |
| Reduced formula | SiS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 9.460 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/SiS2/SiS2-c70107ea4985 |
| Old uid | SiS2-c70107ea4985 |
| Inversion symmetry | Yes |
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Band gap [eV] | 1.383 |
| gap_dir | 1.974 |
| gap_dir_nosoc | 1.976 |
| Vacuum level [eV] | 3.706 |
| Fermi level [eV] | -2.076 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.216 |
| gap_dir_hse | 2.861 |
| vbm_hse | -3.319 |
| Miscellaneous details | |
|---|---|
| cbm_hse | -1.103 |
| Band gap (G₀W₀) [eV] | 3.246 |
| gap_dir_gw | 3.842 |
| vbm_gw | -4.031 |
| cbm_gw | -0.785 |
| Static interband polarizability at (x) [Å] | 3.067 |
| Static interband polarizability at (y) [Å] | 3.058 |
| Static interband polarizability at (z) [Å] | 0.348 |
| Static polarizability (phonons) (x) [Å] | 3.266 |
| Static polarizability (phonons + electrons) (x) [Å] | 6.333 |
| Static polarizability (phonons) (y) [Å] | 3.277 |
| Static polarizability (phonons + electrons) (y) [Å] | 6.335 |
| Static polarizability (phonons) (z) [Å] | 0.010 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.359 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -15.234 |
| Magnetic state | NM |
| 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] | 0.111 |
| Heat of formation [eV/atom] | -0.560 |
