Mo1Te2

MatHub2d-841-Mo1Te2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.07
Free energy (eV) -15.148
Free energy / atom (eV) -5.049

Lattice Parameters (basic)

a, b, c (Å): 3.547 3.547 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.562 3.562 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Mo1Te2
Property Value
Band gap 1.07 eV
E-fermi -1.703 eV
Vacuum level 2.887 eV
VBM -1.912 eV
CBM -0.839 eV
Work function 4.590 eV
Direct gap Yes

Density of States (DOS)

Mo1Te2



Electronic band structure with SOC (PBE+SOC)

Mo1Te2
Property Value
Band gap 0.90 eV
E-fermi -1.389 eV
VBM -1.754 eV
CBM -0.849 eV
Free energy (eV) -15.452
Free energy / atom (eV) -5.151

Vacuum potential

Mo1Te2
Property Value
Band gap 1.07 eV
E-fermi -1.703 eV
Vacuum level 2.887 eV
VBM -1.912 eV
CBM -0.839 eV
Work function 4.590 eV

Elastic constant

Cij (N/m) xx yy xy
xx 81.333 18.702 -0.000
yy 18.702 81.333 -0.000
xy -0.000 -0.000 31.315
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
3.374
3.374
4.983
6.795
6.795
8.419

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 79.28 79.46 -1.89 -1.91 -177.04 -172.49
electron -6.24 -6.26 8.77 8.72

Other Properties

Property Value
from where c2db-533