Cl2Ga2S2

MatHub2d-1321-Cl2Ga2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.51
Free energy (eV) -22.612
Free energy / atom (eV) -3.769

Lattice Parameters (basic)

a, b, c (Å): 3.482 5.072 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.429 5.002 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Ga2S2
Property Value
Band gap 1.51 eV
E-fermi -3.672 eV
Vacuum level 2.265 eV
VBM -3.947 eV
CBM -2.441 eV
Work function 5.937 eV
Direct gap No

Density of States (DOS)

Cl2Ga2S2



Electronic band structure with SOC (PBE+SOC)

Cl2Ga2S2
Property Value
Band gap 1.51 eV
E-fermi -3.743 eV
VBM -3.954 eV
CBM -2.447 eV
Free energy (eV) -22.627
Free energy / atom (eV) -3.771

Vacuum potential

Cl2Ga2S2
Property Value
Band gap 1.51 eV
E-fermi -3.672 eV
Vacuum level 2.265 eV
VBM -3.947 eV
CBM -2.441 eV
Work function 5.937 eV

Elastic constant

Cij (N/m) xx yy xy
xx 105.569 13.712 0.000
yy 13.712 58.278 0.000
xy 0.000 0.000 28.312
Phonon mode at Γ point (THz)
-0.015
-0.007
-0.001
1.758
1.770
2.260
2.880
3.028
3.206
3.893
4.789
7.166
7.800
8.724
8.760
9.520
10.347
10.751

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-138