Ga2O2

MatHub2d-616-Ga2O2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.73
Free energy (eV) -22.156
Free energy / atom (eV) -5.539

Lattice Parameters (basic)

a, b, c (Å): 3.133 3.133 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.034 3.034 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga2O2
Property Value
Band gap 1.73 eV
E-fermi -4.156 eV
Vacuum level 2.180 eV
VBM -4.415 eV
CBM -2.683 eV
Work function 6.336 eV
Direct gap No

Density of States (DOS)

Ga2O2



Electronic band structure with SOC (PBE+SOC)

Ga2O2
Property Value
Band gap 1.73 eV
E-fermi -4.200 eV
VBM -4.422 eV
CBM -2.691 eV
Free energy (eV) -22.166
Free energy / atom (eV) -5.542

Vacuum potential

Ga2O2
Property Value
Band gap 1.73 eV
E-fermi -4.156 eV
Vacuum level 2.180 eV
VBM -4.415 eV
CBM -2.683 eV
Work function 6.336 eV

Elastic constant

Cij (N/m) xx yy xy
xx 151.555 62.435 0.000
yy 62.435 151.555 -0.000
xy 0.000 -0.000 44.560
Phonon mode at Γ point (THz)
-0.009
-0.009
-0.005
2.252
2.252
6.157
14.767
15.304
15.452
15.452
15.462
15.462

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 149.61 149.80 2.88 2.92 -33.81 -32.77
electron -3.32 -3.36 4726.27 4636.86

Phonon dispersion

Ga2O2

Other Properties

Property Value
from where c2db-1626