Bi2O2

MatHub2d-117-Bi2O2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.91
Free energy (eV) -20.468
Free energy / atom (eV) -5.117

Lattice Parameters (basic)

a, b, c (Å): 3.976 3.976 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.976 3.976 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2O2
Property Value
Band gap 0.91 eV
E-fermi -1.629 eV
Vacuum level 2.075 eV
VBM -1.919 eV
CBM -1.013 eV
Work function 3.705 eV
Direct gap No

Density of States (DOS)

Bi2O2



Electronic band structure with SOC (PBE+SOC)

Bi2O2
Property Value
Band gap 0.45 eV
E-fermi -1.815 eV
VBM -2.043 eV
CBM -1.593 eV
Free energy (eV) -21.780
Free energy / atom (eV) -5.445

Vacuum potential

Bi2O2
Property Value
Band gap 0.91 eV
E-fermi -1.629 eV
Vacuum level 2.075 eV
VBM -1.919 eV
CBM -1.013 eV
Work function 3.705 eV

Elastic constant

Cij (N/m) xx yy xy
xx 99.805 94.612 -0.000
yy 94.612 99.805 0.000
xy -0.000 0.000 2.596
Phonon mode at Γ point (THz)
-0.013
-0.005
-0.005
1.077
1.077
2.869
5.271
5.633
10.561
10.561
10.728
10.728

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1606