Mo2S2Se2

MatHub2d-845-Mo2S2Se2

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.65
Free energy (eV) -36.030
Free energy / atom (eV) -6.005

Lattice Parameters (basic)

a, b, c (Å): 3.259 3.259 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.260 3.260 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Mo2S2Se2
Property Value
Band gap 0.65 eV
E-fermi -0.025 eV
Vacuum level 4.880 eV
VBM -0.256 eV
CBM 0.398 eV
Work function 4.904 eV
Direct gap Yes

Density of States (DOS)

Mo2S2Se2



Electronic band structure with SOC (PBE+SOC)

Mo2S2Se2
Property Value
Band gap 0.53 eV
E-fermi 0.137 eV
VBM -0.139 eV
CBM 0.393 eV
Free energy (eV) -36.272
Free energy / atom (eV) -6.045

Vacuum potential

Mo2S2Se2
Property Value
Band gap 0.65 eV
E-fermi -0.025 eV
Vacuum level 4.880 eV
VBM -0.256 eV
CBM 0.398 eV
Work function 4.904 eV

Elastic constant

Cij (N/m) xx yy xy
xx 236.944 55.116 -0.000
yy 55.116 236.944 0.000
xy -0.000 0.000 90.914
Phonon mode at Γ point (THz)
-0.024
-0.012
-0.012
0.293
0.293
0.452
4.862
4.862
6.994
7.965
7.965
8.350
8.350
10.306
10.686
10.686
11.632
13.240

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 244.78 248.22 -2.04 -1.93 -428.97 -487.18
electron -7.95 -7.68 37.59 40.81

Other Properties

Property Value
from where shu-40