Br2Se2V2

MatHub2d-1277-Br2Se2V2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.32
Free energy (eV) -29.206
Free energy / atom (eV) -4.868

Lattice Parameters (basic)

a, b, c (Å): 3.522 5.162 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.621 5.266 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Se2V2
Property Value
Band gap 0.32 eV
E-fermi -3.502 eV
Vacuum level 2.373 eV
VBM -3.661 eV
CBM -3.342 eV
Work function 5.875 eV
Direct gap Yes

Density of States (DOS)

Br2Se2V2



Electronic band structure with SOC (PBE+SOC)

Br2Se2V2
Property Value
Band gap 0.24 eV
E-fermi -3.468 eV
VBM -3.584 eV
CBM -3.348 eV
Free energy (eV) -29.321
Free energy / atom (eV) -4.887

Vacuum potential

Br2Se2V2
Property Value
Band gap 0.32 eV
E-fermi -3.502 eV
Vacuum level 2.373 eV
VBM -3.661 eV
CBM -3.342 eV
Work function 5.875 eV

Elastic constant

Cij (N/m) xx yy xy
xx 50.193 9.392 0.000
yy 9.392 59.161 0.000
xy 0.000 0.000 11.077
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-405