Mo1S2

MatHub2d-836-Mo1S2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.62
Free energy (eV) -18.982
Free energy / atom (eV) -6.327

Lattice Parameters (basic)

a, b, c (Å): 3.188 3.188 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.193 3.193 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Mo1S2
Property Value
Band gap 1.62 eV
E-fermi -3.105 eV
Vacuum level 2.549 eV
VBM -3.320 eV
CBM -1.705 eV
Work function 5.654 eV
Direct gap Yes

Density of States (DOS)

Mo1S2



Electronic band structure with SOC (PBE+SOC)

Mo1S2
Property Value
Band gap 1.52 eV
E-fermi -2.892 eV
VBM -3.257 eV
CBM -1.738 eV
Free energy (eV) -19.081
Free energy / atom (eV) -6.360

Vacuum potential

Mo1S2
Property Value
Band gap 1.62 eV
E-fermi -3.105 eV
Vacuum level 2.549 eV
VBM -3.320 eV
CBM -1.705 eV
Work function 5.654 eV

Elastic constant

Cij (N/m) xx yy xy
xx 129.795 31.718 0.000
yy 31.718 129.795 -0.000
xy 0.000 -0.000 49.038
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.001
8.176
8.176
11.034
11.034
11.734
13.557

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 127.73 127.69 -2.52 -2.49 -165.77 -169.41
electron -8.31 -8.28 12.95 13.03

Other Properties

Property Value
from where JVASP-664