I2In2O2

MatHub2d-1507-I2In2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.29
Free energy (eV) -24.533
Free energy / atom (eV) -4.089

Lattice Parameters (basic)

a, b, c (Å): 3.860 4.101 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.843 4.094 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2In2O2
Property Value
Band gap 1.29 eV
E-fermi -2.513 eV
Vacuum level 3.029 eV
VBM -2.737 eV
CBM -1.442 eV
Work function 5.541 eV
Direct gap No

Density of States (DOS)

I2In2O2



Electronic band structure with SOC (PBE+SOC)

I2In2O2
Property Value
Band gap 1.29 eV
E-fermi -2.464 eV
VBM -2.677 eV
CBM -1.391 eV
Free energy (eV) -24.869
Free energy / atom (eV) -4.145

Vacuum potential

I2In2O2
Property Value
Band gap 1.29 eV
E-fermi -2.513 eV
Vacuum level 3.029 eV
VBM -2.737 eV
CBM -1.442 eV
Work function 5.541 eV

Elastic constant

Cij (N/m) xx yy xy
xx 97.163 32.405 0.000
yy 32.405 86.452 0.000
xy 0.000 0.000 33.202
Phonon mode at Γ point (THz)
-0.016
-0.015
-0.015
0.826
1.224
1.310
2.258
2.817
3.684
4.252
4.835
6.016
7.283
9.031
11.828
12.937
13.101
16.958

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 95.85 85.10 -2.36 -6.23 -44.70 -42.46
electron -6.92 -5.62 578.00 639.65

Other Properties

Property Value
from where c2db-181