Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
COD id of parent bulk structure | COD 1537202 |
ICSD id of parent bulk structure | ICSD 41389 |
Mono/few-layer report(s) | 10.1021/acs.nanolett.5b00964 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -0.413 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 1.167 |
Band gap (HSE06) [eV] | 1.636 |
Band gap (G₀W₀) [eV] | 2.381 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 72 |
Layer group | p-3m1 |
Space group number (bulk in AA-stacking) | 164 |
Space group (bulk in AA-stacking) | P-3m1 |
Point group | -3m |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | PtSe2 |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 12.167 |
Thickness [Å] | 2.620 |
PtSe2 (1PtSe2-1) | |
---|---|
Heat of formation [eV/atom] | -0.41 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
---|---|
PtSe2, (1PtSe2-1) | -0.41 eV/atom |
Pt2Se4 (2PtSe2-1) | -0.31 eV/atom |
Pt2Se2 (2PtSe-1) | -0.17 eV/atom |
Pt2Se6 (2PtSe3-1) | -0.13 eV/atom |
Pt2Se2 (2PtSe-2) | -0.10 eV/atom |
PtSe2 (1PtSe2-2) | 0.04 eV/atom |
Pt2Se2 (2PtSe-3) | 0.07 eV/atom |
Pt2Se2 (2PtSe-4) | 0.07 eV/atom |
Pt2Se2 (2PtSe-5) | 0.12 eV/atom |
PtSe2 (1PtSe2-3) | 0.13 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 | -3.88 | -3.85 | -0.01 |
M | 0.61 | 2.25 | -1.53 |
K | -2.23 | -2.23 | 0.00 |
kVBM | -3.88 | -3.85 | -0.01 |
xx | yy | xy | |
Band gap [eV] | 1.12 | 1.82 | 0.58 |
DCB [eV] | xx | yy | xy |
Γ | -3.74 | -3.74 | -0.00 |
M | -5.03 | -3.46 | -1.30 |
K | -1.20 | -1.18 | -0.05 |
kCBM | -2.76 | -2.03 | 0.58 |
Cij (N/m) | xx | yy | xy |
xx | 71.34 | 17.17 | -0.02 |
yy | 17.74 | 72.05 | 0.01 |
xy | 0.00 | 0.00 | 53.06 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 53.06 N/m |
Eigenvalue 1 | 54.24 N/m |
Eigenvalue 2 | 89.15 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 1.167 |
Direct band gap (PBE) | 1.358 |
Valence band maximum wrt. vacuum (PBE) | -5.466 |
Conduction band minimum wrt. vacuum (PBE) | -4.300 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 1.636 |
Direct band gap (HSE06) | 1.933 |
Valence band maximum wrt. vacuum (HSE06) | -5.843 |
Conduction band minimum wrt. vacuum (HSE06) | -4.207 |
Key values [eV] | |
---|---|
Band gap (G₀W₀) | 2.381 |
Direct band gap (G₀W₀) | 2.572 |
Valence band maximum wrt. vacuum (G₀W₀) | -6.245 |
Conduction band minimum wrt. vacuum (G₀W₀) | -3.864 |
Property (VBM) | Value |
---|---|
Min eff. mass | 3.02 m0 |
Max eff. mass | 3.04 m0 |
DOS eff. mass | 3.03 m0 |
Crystal coordinates | [0.000, 0.000] |
Warping parameter | -0.000 |
Barrier height | > 17.9 meV |
Distance to barrier | > 0.0193 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.22 m0 |
Max eff. mass | 0.48 m0 |
DOS eff. mass | 0.33 m0 |
Crystal coordinates | [0.232, -0.000] |
Warping parameter | 0.000 |
Barrier height | > 107.1 meV |
Distance to barrier | > 0.0193 Å-1 |
ZPtij | ux | uy | uz |
Px | 2.26 | -0.00 | 0.01 |
Py | -0.00 | 2.26 | -0.00 |
Pz | -0.00 | -0.00 | -0.02 |
ZSeij | ux | uy | uz |
Px | -1.13 | 0.00 | -0.00 |
Py | 0.00 | -1.13 | 0.00 |
Pz | -0.00 | 0.00 | 0.01 |
ZSeij | ux | uy | uz |
Px | -1.13 | 0.00 | -0.00 |
Py | 0.00 | -1.13 | 0.00 |
Pz | -0.00 | 0.00 | 0.01 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Pt | 0.12 |
1 | Se | -0.06 |
2 | Se | -0.06 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 7.068 |
Interband polarizability (y) [Å] | 7.068 |
Interband polarizability (z) [Å] | 0.385 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Static polarizability [Å] | |
---|---|
Phonons only (x) | 0.41 |
Phonons only (y) | 0.41 |
Phonons only (z) | 0.00 |
Total (phonons + electrons) (x) | 7.48 |
Total (phonons + electrons) (y) | 7.48 |
Total (phonons + electrons) (z) | 0.38 |
Exciton binding energy (BSE) [eV] | 0.51 |
Mode | Frequency (1/cm) | Degeneracy |
---|---|---|
Mode 1 | 0. | 3 |
Mode 2 | 175.8 | 2 |
Mode 3 | 204.4 | 1 |
Mode 4 | 218.8 | 2 |
Mode 5 | 228.2 | 1 |
Miscellaneous details | |
---|---|
Unique ID | 1PtSe2-1 |
Number of atoms | 3 |
Number of species | 2 |
Formula | PtSe2 |
Reduced formula | PtSe2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 12.167 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtSe2/PtSe2-d000f0288397 |
Old uid | PtSe2-d000f0288397 |
Space group (bulk in AA-stacking) | P-3m1 |
Space group number (bulk in AA-stacking) | 164 |
Point group | -3m |
Inversion symmetry | Yes |
Layer group number | 72 |
Layer group | p-3m1 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 2.620 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 1.167 |
Direct band gap (PBE) [eV] | 1.358 |
gap_dir_nosoc | 1.501 |
Vacuum level [eV] | 3.674 |
Fermi level wrt. vacuum (PBE) [eV] | -4.883 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.466 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -4.300 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.636 |
Direct band gap (HSE06) [eV] | 1.933 |
Fermi level wrt. vacuum (HSE) [eV] | -5.049 |
Miscellaneous details | |
---|---|
Valence band maximum wrt. vacuum (HSE06) [eV] | -5.843 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.207 |
Band gap (G₀W₀) [eV] | 2.381 |
Direct band gap (G₀W₀) [eV] | 2.572 |
Fermi level wrt. vacuum (G₀W₀) [eV] | -5.054 |
Valence band maximum wrt. vacuum (G₀W₀) [eV] | -6.245 |
Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -3.864 |
E_B | 0.511 |
Interband polarizability (x) [Å] | 7.068 |
Interband polarizability (y) [Å] | 7.068 |
Interband polarizability (z) [Å] | 0.385 |
Static polarizability (phonons) (x) [Å] | 0.410 |
Static polarizability (phonons + electrons) (x) [Å] | 7.478 |
Static polarizability (phonons) (y) [Å] | 0.408 |
Static polarizability (phonons + electrons) (y) [Å] | 7.476 |
Static polarizability (phonons) (z) [Å] | 0.000 |
Static polarizability (phonons + electrons) (z) [Å] | 0.385 |
Plasma frequency (x) [eV Å0.5] | 0.000 |
Plasma frequency (y) [eV Å0.5] | 0.000 |
Energy [eV] | -14.560 |
ICSD id of parent bulk structure | ICSD 41389 |
COD id of parent bulk structure | COD 1537202 |
Mono/few-layer report(s) | 10.1021/acs.nanolett.5b00964 |
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] | 0.000 |
Heat of formation [eV/atom] | -0.413 |