In2Se3

MatHub2d-803-In2Se3

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.52
Free energy (eV) -17.931
Free energy / atom (eV) -3.586

Lattice Parameters (basic)

a, b, c (Å): 4.017 4.017 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.995 3.995 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

In2Se3
Property Value
Band gap 0.52 eV
E-fermi -2.794 eV
Vacuum level 3.073 eV
VBM -3.089 eV
CBM -2.564 eV
Work function 5.867 eV
Direct gap No

Density of States (DOS)

In2Se3



Electronic band structure with SOC (PBE+SOC)

In2Se3
Property Value
Band gap 0.48 eV
E-fermi -2.823 eV
VBM -3.039 eV
CBM -2.558 eV
Free energy (eV) -18.062
Free energy / atom (eV) -3.612

Vacuum potential

In2Se3
Property Value
Band gap 0.52 eV
E-fermi -2.794 eV
Vacuum level 3.073 eV
VBM -3.089 eV
CBM -2.564 eV
Work function 5.867 eV

Elastic constant

Cij (N/m) xx yy xy
xx 80.417 26.609 0.000
yy 26.609 80.417 -0.000
xy 0.000 -0.000 26.904
Phonon mode at Γ point (THz)
-2.328
-2.328
-0.002
0.006
0.006
1.062
1.062
2.450
4.603
4.773
4.773
4.875
4.875
5.831
5.966

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-31