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Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
COD id of parent bulk structure COD 9009147
ICSD id of parent bulk structure ICSD 15431
Mono/few-layer report(s) 10.1038/nature24043
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.301
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.932
Band gap (HSE06) [eV] 1.370
Band gap (G₀W₀) [eV] 1.563
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.547 0.000 0.000 Yes
2 -1.774 3.072 0.000 Yes
3 0.000 -0.000 18.610 No
Lengths [Å] 3.547 3.547 18.610
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula MoTe2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 10.898
Thickness [Å] 3.610

MoTe2 (1MoTe2-1)
Heat of formation [eV/atom] -0.30
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
MoTe2, (1MoTe2-1) -0.30 eV/atom
Mo2Te4 (2MoTe2-1) -0.29 eV/atom
MoTe2 (1MoTe2-2) -0.13 eV/atom
Mo7Te12 (1Mo7Te12-1) -0.11 eV/atom
Mo2Te6 (2MoTe3-1) -0.05 eV/atom
Mo2Te2 (2MoTe-1) -0.03 eV/atom
Mo2Te2 (2MoTe-2) 0.07 eV/atom
Mo2Te2 (2MoTe-3) 0.09 eV/atom
Mo2Te2 (2MoTe-4) 0.09 eV/atom
Te2 (2Te-1) 0.16 eV/atom
Te2 (2Te-2) 0.29 eV/atom
MoTe2 (1MoTe2-3) 0.34 eV/atom
Mo2Te2 (2MoTe-5) 0.41 eV/atom
Mo2Te4 (2MoTe2-2) 0.52 eV/atom
Bulk crystals from OQMD123
Mo2Te4 -0.30 eV/atom
Mo6Te8 -0.29 eV/atom
Mo 0.00 eV/atom
Te3 0.00 eV/atom

AB2/1MoTe2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] 0.00

DVB [eV] xx yy xy
Γ 2.54 2.54 0.00
M -2.46 -9.05 5.73
K -2.23 -2.23 0.00
kVBM -2.23 -2.23 0.00
xx yy xy
Band gap [eV] -3.97 -3.96 0.00
DCB [eV] xx yy xy
Γ -5.81 -5.83 0.00
M -5.35 -5.95 0.52
K -6.20 -6.19 0.00
kCBM -6.20 -6.19 0.00

Cij (N/m) xx yy xy
xx 82.84 18.95 0.01
yy 18.69 82.78 0.01
xy -0.00 0.00 63.52
Stiffness tensor eigenvalues
Eigenvalue 0 63.52 N/m
Eigenvalue 1 63.99 N/m
Eigenvalue 2 101.63 N/m

cij [e/Å] xx yy xy
x -0.00 -0.00 -0.30
y -0.29 0.30 -0.00
z -0.00 0.00 -0.00
cijclamped [e/Å] xx yy xy
x 0.00 0.00 -0.16
y -0.16 0.16 0.00
z -0.00 0.00 0.00

Key values [eV]
Band gap (PBE) 0.932
Direct band gap (PBE) 0.932
Valence band maximum wrt. vacuum (PBE) -4.766
Conduction band minimum wrt. vacuum (PBE) -3.834
DOS BZ

Key values [eV]
Band gap (HSE06) 1.370
Direct band gap (HSE06) 1.370
Valence band maximum wrt. vacuum (HSE06) -4.807
Conduction band minimum wrt. vacuum (HSE06) -3.437

Key values [eV]
Band gap (G₀W₀) 1.563
Direct band gap (G₀W₀) 1.563
Valence band maximum wrt. vacuum (G₀W₀) -4.720
Conduction band minimum wrt. vacuum (G₀W₀) -3.157

VBM
Property (VBM) Value
Min eff. mass 0.58 m0
Max eff. mass 0.58 m0
DOS eff. mass 0.58 m0
Crystal coordinates [0.333, 0.333]
Warping parameter -0.000
Barrier height > 76.3 meV
Distance to barrier > 0.0203 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.47 m0
Max eff. mass 0.47 m0
DOS eff. mass 0.47 m0
Crystal coordinates [0.333, 0.333]
Warping parameter 0.000
Barrier height > 100.0 meV
Distance to barrier > 0.0203 Å-1

ZMoij ux uy uz
Px -3.27 0.00 0.00
Py -0.00 -3.27 -0.00
Pz 0.00 -0.00 -0.24
ZTeij ux uy uz
Px 1.64 0.00 -0.00
Py -0.00 1.64 0.00
Pz 0.00 -0.00 0.12
ZTeij ux uy uz
Px 1.64 0.00 0.00
Py -0.00 1.64 -0.00
Pz -0.00 0.00 0.12

Atom No. Chemical symbol Charges [|e|]
0 Mo 0.58
1 Te -0.29
2 Te -0.29

AB2/1MoTe2/1/rpa-pol-x.png AB2/1MoTe2/1/rpa-pol-z.png
AB2/1MoTe2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 9.468
Interband polarizability (y) [Å] 9.468
Interband polarizability (z) [Å] 0.467
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB2/1MoTe2/1/ir-pol-x.png AB2/1MoTe2/1/ir-pol-z.png
AB2/1MoTe2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 1.03
Phonons only (y) 1.04
Phonons only (z) 0.00
Total (phonons + electrons) (x) 10.50
Total (phonons + electrons) (y) 10.50
Total (phonons + electrons) (z) 0.47

AB2/1MoTe2/1/absx.png
Exciton binding energy (BSE) [eV] 0.46
AB2/1MoTe2/1/absz.png

AB2/1MoTe2/1/shg1.png
Element Relations
yyy yyy=-xxy=-yxx=-xyx
Others 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz
AB2/1MoTe2/1/shg2.png

Shift-current
Element Relations
yyy yyy=-xyx=-yxx=-xxy
Others 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

AB2/1MoTe2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 116.5 2
Mode 3 174.8 1
Mode 4 233. 2
Mode 5 292.1 1

Miscellaneous details
Unique ID 1MoTe2-1
Number of atoms 3
Number of species 2
Formula MoTe2
Reduced formula MoTe2
Stoichiometry AB2
Unit cell area [Å2] 10.898
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/MoTe2/MoTe2-38a53176109a
Old uid MoTe2-38a53176109a
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.610
Structure origin original03-18
Band gap (PBE) [eV] 0.932
Direct band gap (PBE) [eV] 0.932
gap_dir_nosoc 1.077
Vacuum level [eV] 4.754
Fermi level wrt. vacuum (PBE) [eV] -4.300
Valence band maximum wrt. vacuum (PBE) [eV] -4.766
Conduction band minimum wrt. vacuum (PBE) [eV] -3.834
minhessianeig 0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.370
Direct band gap (HSE06) [eV] 1.370
Fermi level wrt. vacuum (HSE) [eV] -4.136
Miscellaneous details
Valence band maximum wrt. vacuum (HSE06) [eV] -4.807
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.437
Band gap (G₀W₀) [eV] 1.563
Direct band gap (G₀W₀) [eV] 1.563
Fermi level wrt. vacuum (G₀W₀) [eV] -3.938
Valence band maximum wrt. vacuum (G₀W₀) [eV] -4.720
Conduction band minimum wrt. vacuum (G₀W₀) [eV] -3.157
E_B 0.455
Interband polarizability (x) [Å] 9.468
Interband polarizability (y) [Å] 9.468
Interband polarizability (z) [Å] 0.467
Static polarizability (phonons) (x) [Å] 1.032
Static polarizability (phonons + electrons) (x) [Å] 10.501
Static polarizability (phonons) (y) [Å] 1.035
Static polarizability (phonons + electrons) (y) [Å] 10.503
Static polarizability (phonons) (z) [Å] 0.004
Static polarizability (phonons + electrons) (z) [Å] 0.471
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -18.513
ICSD id of parent bulk structure ICSD 15431
COD id of parent bulk structure COD 9009147
Mono/few-layer report(s) 10.1038/nature24043
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] -0.301