Mo1S1Se1

MatHub2d-835-Mo1S1Se1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.51
Free energy (eV) -18.025
Free energy / atom (eV) -6.008

Lattice Parameters (basic)

a, b, c (Å): 3.251 3.251 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.261 3.261 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Mo1S1Se1
Property Value
Band gap 1.51 eV
E-fermi -2.869 eV
Vacuum level 2.846 eV
VBM -3.140 eV
CBM -1.627 eV
Work function 5.715 eV
Direct gap Yes

Density of States (DOS)

Mo1S1Se1



Electronic band structure with SOC (PBE+SOC)

Mo1S1Se1
Property Value
Band gap 1.40 eV
E-fermi -2.596 eV
VBM -3.009 eV
CBM -1.611 eV
Free energy (eV) -18.145
Free energy / atom (eV) -6.048

Vacuum potential

Mo1S1Se1
Property Value
Band gap 1.51 eV
E-fermi -2.869 eV
Vacuum level 2.846 eV
VBM -3.140 eV
CBM -1.627 eV
Work function 5.715 eV

Elastic constant

Cij (N/m) xx yy xy
xx 117.993 27.664 -0.000
yy 27.664 117.993 0.000
xy -0.000 0.000 45.164
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
5.918
5.918
8.377
10.095
10.095
12.661

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1458