F2O2U1

MatHub2d-585-F2O2U1

Basic properties

Property Value
Space group (191, 'P6/mmm')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.21
Free energy (eV) -40.805
Free energy / atom (eV) -8.161

Lattice Parameters (basic)

a, b, c (Å): 4.218 4.218 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.241 4.241 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

F2O2U1
Property Value
Band gap 2.21 eV
E-fermi -7.061 eV
Vacuum level 1.578 eV
VBM -7.353 eV
CBM -5.141 eV
Work function 8.639 eV
Direct gap No

Density of States (DOS)

F2O2U1



Electronic band structure with SOC (PBE+SOC)

F2O2U1
Property Value
Band gap 1.66 eV
E-fermi -6.975 eV
VBM -7.218 eV
CBM -5.561 eV
Free energy (eV) -43.395
Free energy / atom (eV) -8.679

Vacuum potential

F2O2U1
Property Value
Band gap 2.21 eV
E-fermi -7.061 eV
Vacuum level 1.578 eV
VBM -7.353 eV
CBM -5.141 eV
Work function 8.639 eV

Elastic constant

Cij (N/m) xx yy xy
xx 82.072 47.081 0.000
yy 47.081 82.072 0.000
xy 0.000 0.000 17.495
Phonon mode at Γ point (THz)
-0.047
-0.003
-0.003
2.249
4.387
4.387
5.986
5.986
6.301
6.568
6.568
12.429
12.429
27.466
30.967

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6277