Mo1Se2

MatHub2d-839-Mo1Se2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.39
Free energy (eV) -17.122
Free energy / atom (eV) -5.707

Lattice Parameters (basic)

a, b, c (Å): 3.320 3.320 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.331 3.331 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Mo1Se2
Property Value
Band gap 1.39 eV
E-fermi -2.548 eV
Vacuum level 2.364 eV
VBM -2.898 eV
CBM -1.504 eV
Work function 4.912 eV
Direct gap Yes

Density of States (DOS)

Mo1Se2



Electronic band structure with SOC (PBE+SOC)

Mo1Se2
Property Value
Band gap 1.26 eV
E-fermi -2.372 eV
VBM -2.798 eV
CBM -1.536 eV
Free energy (eV) -17.264
Free energy / atom (eV) -5.755

Vacuum potential

Mo1Se2
Property Value
Band gap 1.39 eV
E-fermi -2.548 eV
Vacuum level 2.364 eV
VBM -2.898 eV
CBM -1.504 eV
Work function 4.912 eV

Elastic constant

Cij (N/m) xx yy xy
xx 107.123 24.382 0.000
yy 24.382 107.123 -0.000
xy 0.000 -0.000 41.371
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
4.794
4.794
6.950
8.192
8.192
10.155

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 105.34 105.30 -2.61 -2.58 -158.08 -162.24
electron -7.76 -7.73 8.04 8.10

Other Properties

Property Value
from where c2db-531