In2S2

MatHub2d-800-In2S2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.72
Free energy (eV) -15.335
Free energy / atom (eV) -3.834

Lattice Parameters (basic)

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

Lattice Parameters (computed)

a, b, c (Å): 3.908 3.908 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

In2S2
Property Value
Band gap 1.72 eV
E-fermi -3.377 eV
Vacuum level 2.688 eV
VBM -3.610 eV
CBM -1.891 eV
Work function 6.065 eV
Direct gap No

Density of States (DOS)

In2S2



Electronic band structure with SOC (PBE+SOC)

In2S2
Property Value
Band gap 1.71 eV
E-fermi -3.319 eV
VBM -3.602 eV
CBM -1.889 eV
Free energy (eV) -15.405
Free energy / atom (eV) -3.851

Vacuum potential

In2S2
Property Value
Band gap 1.72 eV
E-fermi -3.377 eV
Vacuum level 2.688 eV
VBM -3.610 eV
CBM -1.891 eV
Work function 6.065 eV

Elastic constant

Cij (N/m) xx yy xy
xx 58.070 16.874 0.000
yy 16.874 58.070 -0.000
xy 0.000 -0.000 20.598
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.002
1.294
1.294
3.847
7.240
7.240
7.305
7.305
8.119
8.387

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1637