I2In2Se2

MatHub2d-1509-I2In2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.23
Free energy (eV) -18.020
Free energy / atom (eV) -3.003

Lattice Parameters (basic)

a, b, c (Å): 4.061 5.683 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.049 5.671 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2In2Se2
Property Value
Band gap 1.23 eV
E-fermi -3.211 eV
Vacuum level 2.512 eV
VBM -3.465 eV
CBM -2.233 eV
Work function 5.722 eV
Direct gap No

Density of States (DOS)

I2In2Se2



Electronic band structure with SOC (PBE+SOC)

I2In2Se2
Property Value
Band gap 1.25 eV
E-fermi -3.213 eV
VBM -3.449 eV
CBM -2.202 eV
Free energy (eV) -18.416
Free energy / atom (eV) -3.069

Vacuum potential

I2In2Se2
Property Value
Band gap 1.23 eV
E-fermi -3.211 eV
Vacuum level 2.512 eV
VBM -3.465 eV
CBM -2.233 eV
Work function 5.722 eV

Elastic constant

Cij (N/m) xx yy xy
xx 61.392 11.137 0.000
yy 11.137 37.237 0.000
xy 0.000 0.000 15.139
Phonon mode at Γ point (THz)
-0.028
-0.009
0.000
0.965
1.047
1.168
1.216
1.500
1.616
1.806
2.682
3.880
3.907
4.107
4.360
5.287
5.459
5.722

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-183