In2O2

MatHub2d-797-In2O2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.35
Free energy (eV) -19.413
Free energy / atom (eV) -4.853

Lattice Parameters (basic)

a, b, c (Å): 3.440 3.440 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.434 3.434 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

In2O2
Property Value
Band gap 0.35 eV
E-fermi -3.619 eV
Vacuum level 2.517 eV
VBM -3.796 eV
CBM -3.449 eV
Work function 6.136 eV
Direct gap No

Density of States (DOS)

In2O2



Electronic band structure with SOC (PBE+SOC)

In2O2
Property Value
Band gap 0.34 eV
E-fermi -3.627 eV
VBM -3.802 eV
CBM -3.457 eV
Free energy (eV) -19.476
Free energy / atom (eV) -4.869

Vacuum potential

In2O2
Property Value
Band gap 0.35 eV
E-fermi -3.619 eV
Vacuum level 2.517 eV
VBM -3.796 eV
CBM -3.449 eV
Work function 6.136 eV

Elastic constant

Cij (N/m) xx yy xy
xx 98.932 43.106 0.000
yy 43.106 98.932 -0.000
xy 0.000 -0.000 27.913
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.001
1.206
1.206
4.062
11.143
11.699
12.589
12.589
12.637
12.637

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1636