Br2S2V2

MatHub2d-1269-Br2S2V2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.47
Free energy (eV) -31.125
Free energy / atom (eV) -5.188

Lattice Parameters (basic)

a, b, c (Å): 3.567 4.721 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.552 4.983 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2S2V2
Property Value
Band gap 0.47 eV
E-fermi -3.483 eV
Vacuum level 2.319 eV
VBM -3.707 eV
CBM -3.240 eV
Work function 5.802 eV
Direct gap Yes

Density of States (DOS)

Br2S2V2



Electronic band structure with SOC (PBE+SOC)

Br2S2V2
Property Value
Band gap 0.48 eV
E-fermi -3.492 eV
VBM -3.730 eV
CBM -3.245 eV
Free energy (eV) -31.202
Free energy / atom (eV) -5.200

Vacuum potential

Br2S2V2
Property Value
Band gap 0.47 eV
E-fermi -3.483 eV
Vacuum level 2.319 eV
VBM -3.707 eV
CBM -3.240 eV
Work function 5.802 eV

Elastic constant

Cij (N/m) xx yy xy
xx 61.719 8.623 0.000
yy 8.623 66.797 0.000
xy 0.000 0.000 9.978
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-404