Atoms: MoTe₂

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 state	NM
Band gap [eV]	0.932
Band gap (HSE06) [eV]	1.370
Band gap (G₀W₀) [eV]	1.563

Repeat: 1234   Download: 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

Convex hull

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

Stiffness tensor

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

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	0.00

Deformation potentials

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	-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

Band structure and DOS

Effective masses

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

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

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.37
KVP: Direct band gap (HSE06) [eV]	1.37
Valence band maximum wrt. vacuum level (HSE06)	-4.81 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.44 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.56
Direct band gap (G₀W₀) [eV]	1.56
Valence band maximum wrt. vacuum level (G₀W₀)	-4.72 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-3.16 eV

Born charges

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

Second harmonic generation

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

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	9.468
Static interband polarizability at (y) [Å]	9.468
Static interband polarizability at (z) [Å]	0.467
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

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

Raman spectrum

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

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.46

Bader charges

#	Chemical symbol	Charges [|e|]
0	Mo	0.58
1	Te	-0.29
2	Te	-0.29

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	-0.30
y	-0.29	0.30	-0.00
z	-0.00	0.00	-0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	0.00	0.00	-0.16
y	-0.16	0.16	0.00
z	-0.00	0.00	0.00

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

Miscellaneous

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
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.932
gap_dir	0.932
gap_dir_nosoc	1.077
Vacuum level [eV]	4.754
Fermi level [eV]	0.455
minhessianeig	0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.370
gap_dir_hse	1.370
vbm_hse	-0.053
cbm_hse	1.317
Band gap (G₀W₀) [eV]	1.563

Miscellaneous details
gap_dir_gw	1.563
vbm_gw	0.035
cbm_gw	1.597
E_B	0.455
Static interband polarizability at (x) [Å]	9.468
Static interband polarizability at (y) [Å]	9.468
Static interband polarizability at (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) [Å0.5]	0.000
Plasma frequency (y) [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 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]	0.000
Heat of formation [eV/atom]	-0.301