Bi2F2O2

MatHub2d-112-Bi2F2O2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.45
Free energy (eV) -32.045
Free energy / atom (eV) -5.341

Lattice Parameters (basic)

a, b, c (Å): 3.969 3.969 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.993 3.993 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2F2O2
Property Value
Band gap 3.45 eV
E-fermi -3.834 eV
Vacuum level 2.398 eV
VBM -4.071 eV
CBM -0.621 eV
Work function 6.232 eV
Direct gap No

Density of States (DOS)

Bi2F2O2



Vacuum potential

Bi2F2O2
Property Value
Band gap 3.45 eV
E-fermi -3.834 eV
Vacuum level 2.398 eV
VBM -4.071 eV
CBM -0.621 eV
Work function 6.232 eV

Elastic constant

Cij (N/m) xx yy xy
xx 79.621 20.205 -0.000
yy 20.205 79.621 -0.000
xy -0.000 -0.000 29.708
Phonon mode at Γ point (THz)
-0.017
-0.017
-0.010
1.579
1.579
3.805
3.805
3.893
4.503
4.503
6.449
6.834
9.440
9.440
11.243
11.243
13.500
15.947

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 74.83 76.08 3.93 3.56 -14.27 -17.68
electron 5.52 4.06 52.68 99.12

Other Properties

Property Value
from where JVASP-14445