Cl2In2S2

MatHub2d-1337-Cl2In2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.85
Free energy (eV) -21.717
Free energy / atom (eV) -3.620

Lattice Parameters (basic)

a, b, c (Å): 3.747 5.359 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.735 5.337 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2In2S2
Property Value
Band gap 1.85 eV
E-fermi -4.050 eV
Vacuum level 2.379 eV
VBM -4.261 eV
CBM -2.410 eV
Work function 6.429 eV
Direct gap Yes

Density of States (DOS)

Cl2In2S2



Electronic band structure with SOC (PBE+SOC)

Cl2In2S2
Property Value
Band gap 1.86 eV
E-fermi -4.034 eV
VBM -4.266 eV
CBM -2.408 eV
Free energy (eV) -21.783
Free energy / atom (eV) -3.631

Vacuum potential

Cl2In2S2
Property Value
Band gap 1.85 eV
E-fermi -4.050 eV
Vacuum level 2.379 eV
VBM -4.261 eV
CBM -2.410 eV
Work function 6.429 eV

Elastic constant

Cij (N/m) xx yy xy
xx 70.541 12.252 0.000
yy 12.252 56.387 0.000
xy 0.000 0.000 19.108
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-178