I2In2S2

MatHub2d-1508-I2In2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.71
Free energy (eV) -19.447
Free energy / atom (eV) -3.241

Lattice Parameters (basic)

a, b, c (Å): 3.993 5.325 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.979 5.306 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2In2S2
Property Value
Band gap 1.71 eV
E-fermi -3.315 eV
Vacuum level 2.696 eV
VBM -3.579 eV
CBM -1.865 eV
Work function 6.011 eV
Direct gap Yes

Density of States (DOS)

I2In2S2



Electronic band structure with SOC (PBE+SOC)

I2In2S2
Property Value
Band gap 1.63 eV
E-fermi -3.149 eV
VBM -3.456 eV
CBM -1.828 eV
Free energy (eV) -19.792
Free energy / atom (eV) -3.299

Vacuum potential

I2In2S2
Property Value
Band gap 1.71 eV
E-fermi -3.315 eV
Vacuum level 2.696 eV
VBM -3.579 eV
CBM -1.865 eV
Work function 6.011 eV

Elastic constant

Cij (N/m) xx yy xy
xx 67.482 15.560 0.000
yy 15.560 40.655 0.000
xy 0.000 0.000 18.620
Phonon mode at Γ point (THz)
-0.017
-0.013
-0.001
1.036
1.093
1.392
1.953
1.984
2.154
2.296
4.467
4.803
5.079
5.468
6.282
6.985
7.889
9.349

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-182