Ge1O2

MatHub2d-628-Ge1O2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.38
Free energy (eV) -17.255
Free energy / atom (eV) -5.752

Lattice Parameters (basic)

a, b, c (Å): 2.812 2.812 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.813 2.813 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge1O2
Property Value
Band gap 1.38 eV
E-fermi -6.495 eV
Vacuum level 1.893 eV
VBM -6.722 eV
CBM -5.337 eV
Work function 8.388 eV
Direct gap No

Density of States (DOS)

Ge1O2



Electronic band structure with SOC (PBE+SOC)

Ge1O2
Property Value
Band gap 1.39 eV
E-fermi -6.525 eV
VBM -6.738 eV
CBM -5.351 eV
Free energy (eV) -17.261
Free energy / atom (eV) -5.754

Vacuum potential

Ge1O2
Property Value
Band gap 1.38 eV
E-fermi -6.495 eV
Vacuum level 1.893 eV
VBM -6.722 eV
CBM -5.337 eV
Work function 8.388 eV

Elastic constant

Cij (N/m) xx yy xy
xx 198.778 51.666 0.000
yy 51.666 198.778 -0.000
xy 0.000 -0.000 73.556
Phonon mode at Γ point (THz)
-6.922
-6.922
-0.021
-0.006
-0.006
9.801
9.801
18.572
21.472

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 196.14 195.92 2.45 2.45 -14.95 -15.05
electron -6.64 -6.64 2119.82 2116.74

Phonon dispersion

Ge1O2

Other Properties

Property Value
from where c2db-553