Ga2I2S2

MatHub2d-1479-Ga2I2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.96
Free energy (eV) -19.986
Free energy / atom (eV) -3.331

Lattice Parameters (basic)

a, b, c (Å): 3.759 5.026 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.726 4.971 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ga2I2S2
Property Value
Band gap 0.96 eV
E-fermi -2.961 eV
Vacuum level 2.650 eV
VBM -3.271 eV
CBM -2.311 eV
Work function 5.611 eV
Direct gap Yes

Density of States (DOS)

Ga2I2S2



Electronic band structure with SOC (PBE+SOC)

Ga2I2S2
Property Value
Band gap 0.90 eV
E-fermi -2.888 eV
VBM -3.183 eV
CBM -2.279 eV
Free energy (eV) -20.276
Free energy / atom (eV) -3.379

Vacuum potential

Ga2I2S2
Property Value
Band gap 0.96 eV
E-fermi -2.961 eV
Vacuum level 2.650 eV
VBM -3.271 eV
CBM -2.311 eV
Work function 5.611 eV

Elastic constant

Cij (N/m) xx yy xy
xx 95.092 22.003 0.000
yy 22.003 44.429 0.000
xy 0.000 0.000 26.201
Phonon mode at Γ point (THz)
-0.024
-0.004
0.001
0.964
1.235
1.666
1.933
2.142
2.298
2.370
3.903
5.267
5.791
6.012
6.562
8.152
9.044
10.187

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-142