Br2Ga2Se2

MatHub2d-1186-Br2Ga2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.74
Free energy (eV) -19.659
Free energy / atom (eV) -3.277

Lattice Parameters (basic)

a, b, c (Å): 3.679 5.416 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.640 5.355 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Ga2Se2
Property Value
Band gap 0.74 eV
E-fermi -3.306 eV
Vacuum level 2.091 eV
VBM -3.619 eV
CBM -2.877 eV
Work function 5.397 eV
Direct gap No

Density of States (DOS)

Br2Ga2Se2



Electronic band structure with SOC (PBE+SOC)

Br2Ga2Se2
Property Value
Band gap 0.74 eV
E-fermi -3.370 eV
VBM -3.615 eV
CBM -2.870 eV
Free energy (eV) -19.772
Free energy / atom (eV) -3.295

Vacuum potential

Br2Ga2Se2
Property Value
Band gap 0.74 eV
E-fermi -3.306 eV
Vacuum level 2.091 eV
VBM -3.619 eV
CBM -2.877 eV
Work function 5.397 eV

Elastic constant

Cij (N/m) xx yy xy
xx 88.350 10.266 0.000
yy 10.266 43.368 0.000
xy 0.000 0.000 21.849
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-135