Bi2Br2O2

MatHub2d-1734-Bi2Br2O2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.41
Free energy (eV) -27.793
Free energy / atom (eV) -4.632

Lattice Parameters (basic)

a, b, c (Å): 3.934 3.934 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.949 3.949 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2Br2O2
Property Value
Band gap 2.41 eV
E-fermi -4.104 eV
Vacuum level 2.969 eV
VBM -4.319 eV
CBM -1.906 eV
Work function 7.074 eV
Direct gap No

Density of States (DOS)

Bi2Br2O2



Electronic band structure with SOC (PBE+SOC)

Bi2Br2O2
Property Value
Band gap 2.11 eV
E-fermi -4.023 eV
VBM -4.243 eV
CBM -2.130 eV
Free energy (eV) -28.824
Free energy / atom (eV) -4.804

Vacuum potential

Bi2Br2O2
Property Value
Band gap 2.41 eV
E-fermi -4.104 eV
Vacuum level 2.969 eV
VBM -4.319 eV
CBM -1.906 eV
Work function 7.074 eV

Elastic constant

Cij (N/m) xx yy xy
xx 85.744 35.165 0.000
yy 35.165 85.744 0.000
xy 0.000 0.000 38.495
Phonon mode at Γ point (THz)
-0.026
-0.026
-0.008
1.500
1.500
1.658
1.658
2.056
2.056
2.826
3.551
4.716
7.795
7.795
10.840
12.444
12.444
14.705

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 84.05 83.89 -2.25 -3.46 -32.13 -13.49
electron -6.63 -6.95 573.88 520.54

Other Properties

Property Value
from where JVASP-6217