In2S2

MatHub2d-799-In2S2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.64
Free energy (eV) -15.321
Free energy / atom (eV) -3.830

Lattice Parameters (basic)

a, b, c (Å): 4.000 4.000 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.915 3.915 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

In2S2
Property Value
Band gap 1.64 eV
E-fermi -3.377 eV
Vacuum level 2.664 eV
VBM -3.603 eV
CBM -1.967 eV
Work function 6.041 eV
Direct gap No

Density of States (DOS)

In2S2



Electronic band structure with SOC (PBE+SOC)

In2S2
Property Value
Band gap 1.64 eV
E-fermi -3.324 eV
VBM -3.588 eV
CBM -1.952 eV
Free energy (eV) -15.390
Free energy / atom (eV) -3.847

Vacuum potential

In2S2
Property Value
Band gap 1.64 eV
E-fermi -3.377 eV
Vacuum level 2.664 eV
VBM -3.603 eV
CBM -1.967 eV
Work function 6.041 eV

Elastic constant

Cij (N/m) xx yy xy
xx 55.808 17.438 -0.006
yy 17.438 55.861 0.007
xy -0.006 0.007 19.246
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.001
1.277
1.285
3.866
7.211
7.213
7.251
7.252
8.080
8.384

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
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