In2Te2

MatHub2d-805-In2Te2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.37
Free energy (eV) -12.560
Free energy / atom (eV) -3.140

Lattice Parameters (basic)

a, b, c (Å): 4.370 4.370 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.370 4.370 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

In2Te2
Property Value
Band gap 1.37 eV
E-fermi -2.421 eV
Vacuum level 2.696 eV
VBM -2.653 eV
CBM -1.285 eV
Work function 5.117 eV
Direct gap No

Density of States (DOS)

In2Te2



Electronic band structure with SOC (PBE+SOC)

In2Te2
Property Value
Band gap 1.27 eV
E-fermi -2.280 eV
VBM -2.549 eV
CBM -1.277 eV
Free energy (eV) -12.835
Free energy / atom (eV) -3.209

Vacuum potential

In2Te2
Property Value
Band gap 1.37 eV
E-fermi -2.421 eV
Vacuum level 2.696 eV
VBM -2.653 eV
CBM -1.285 eV
Work function 5.117 eV

Elastic constant

Cij (N/m) xx yy xy
xx 41.669 10.627 0.000
yy 10.627 41.669 -0.000
xy 0.000 -0.000 15.521
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.002
0.942
0.942
2.409
3.965
3.965
4.100
4.100
4.611
5.874

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1639