Br2Co2S2

MatHub2d-1168-Br2Co2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.38
Free energy (eV) -20.652
Free energy / atom (eV) -3.442

Lattice Parameters (basic)

a, b, c (Å): 3.407 4.421 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.397 4.481 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Co2S2
Property Value
Band gap 0.38 eV
E-fermi -3.260 eV
Vacuum level 2.496 eV
VBM -3.447 eV
CBM -3.069 eV
Work function 5.756 eV
Direct gap No

Density of States (DOS)

Br2Co2S2



Vacuum potential

Br2Co2S2
Property Value
Band gap 0.38 eV
E-fermi -3.260 eV
Vacuum level 2.496 eV
VBM -3.447 eV
CBM -3.069 eV
Work function 5.756 eV

Elastic constant

Cij (N/m) xx yy xy
xx 105.750 12.957 0.000
yy 12.957 99.564 0.000
xy 0.000 0.000 24.208
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-60