Cl2Ga2Se2

MatHub2d-1322-Cl2Ga2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.61
Free energy (eV) -20.760
Free energy / atom (eV) -3.460

Lattice Parameters (basic)

a, b, c (Å): 3.590 5.396 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.544 5.334 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Ga2Se2
Property Value
Band gap 0.61 eV
E-fermi -3.193 eV
Vacuum level 2.110 eV
VBM -3.513 eV
CBM -2.903 eV
Work function 5.303 eV
Direct gap No

Density of States (DOS)

Cl2Ga2Se2



Electronic band structure with SOC (PBE+SOC)

Cl2Ga2Se2
Property Value
Band gap 0.61 eV
E-fermi -3.268 eV
VBM -3.511 eV
CBM -2.903 eV
Free energy (eV) -20.815
Free energy / atom (eV) -3.469

Vacuum potential

Cl2Ga2Se2
Property Value
Band gap 0.61 eV
E-fermi -3.193 eV
Vacuum level 2.110 eV
VBM -3.513 eV
CBM -2.903 eV
Work function 5.303 eV

Elastic constant

Cij (N/m) xx yy xy
xx 92.504 9.911 0.000
yy 9.911 50.606 0.000
xy 0.000 0.000 23.274
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-139