Ga2I2O2

MatHub2d-1478-Ga2I2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.12
Free energy (eV) -25.818
Free energy / atom (eV) -4.303

Lattice Parameters (basic)

a, b, c (Å): 3.625 3.835 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.612 3.710 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ga2I2O2
Property Value
Band gap 1.12 eV
E-fermi -1.663 eV
Vacuum level 2.947 eV
VBM -1.959 eV
CBM -0.837 eV
Work function 4.610 eV
Direct gap No

Density of States (DOS)

Ga2I2O2



Electronic band structure with SOC (PBE+SOC)

Ga2I2O2
Property Value
Band gap 1.14 eV
E-fermi -1.654 eV
VBM -1.934 eV
CBM -0.794 eV
Free energy (eV) -26.098
Free energy / atom (eV) -4.350

Vacuum potential

Ga2I2O2
Property Value
Band gap 1.12 eV
E-fermi -1.663 eV
Vacuum level 2.947 eV
VBM -1.959 eV
CBM -0.837 eV
Work function 4.610 eV

Elastic constant

Cij (N/m) xx yy xy
xx 129.866 54.267 0.000
yy 54.267 133.418 0.000
xy 0.000 0.000 45.872
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-141