Cl2In2Se2

MatHub2d-1338-Cl2In2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.08
Free energy (eV) -20.174
Free energy / atom (eV) -3.362

Lattice Parameters (basic)

a, b, c (Å): 3.839 5.684 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.826 5.661 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2In2Se2
Property Value
Band gap 1.08 eV
E-fermi -3.627 eV
Vacuum level 2.247 eV
VBM -3.887 eV
CBM -2.804 eV
Work function 5.875 eV
Direct gap Yes

Density of States (DOS)

Cl2In2Se2



Electronic band structure with SOC (PBE+SOC)

Cl2In2Se2
Property Value
Band gap 1.08 eV
E-fermi -3.656 eV
VBM -3.881 eV
CBM -2.800 eV
Free energy (eV) -20.283
Free energy / atom (eV) -3.380

Vacuum potential

Cl2In2Se2
Property Value
Band gap 1.08 eV
E-fermi -3.627 eV
Vacuum level 2.247 eV
VBM -3.887 eV
CBM -2.804 eV
Work function 5.875 eV

Elastic constant

Cij (N/m) xx yy xy
xx 64.921 7.594 0.000
yy 7.594 48.892 0.000
xy 0.000 0.000 16.121
Phonon mode at Γ point (THz)
-0.011
-0.009
-0.001
1.289
1.428
1.686
1.822
2.398
2.619
3.341
3.438
4.479
4.919
5.197
5.494
5.703
7.373
7.614

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-179