Bi2Br2O2

MatHub2d-1151-Bi2Br2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.41
Free energy (eV) -27.065
Free energy / atom (eV) -4.511

Lattice Parameters (basic)

a, b, c (Å): 4.004 4.320 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.006 4.325 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 -3.912 eV
Vacuum level 2.740 eV
VBM -4.226 eV
CBM -1.819 eV
Work function 6.652 eV
Direct gap No

Density of States (DOS)

Bi2Br2O2



Electronic band structure with SOC (PBE+SOC)

Bi2Br2O2
Property Value
Band gap 1.77 eV
E-fermi -3.768 eV
VBM -4.105 eV
CBM -2.339 eV
Free energy (eV) -28.130
Free energy / atom (eV) -4.688

Vacuum potential

Bi2Br2O2
Property Value
Band gap 2.41 eV
E-fermi -3.912 eV
Vacuum level 2.740 eV
VBM -4.226 eV
CBM -1.819 eV
Work function 6.652 eV

Elastic constant

Cij (N/m) xx yy xy
xx 60.476 18.949 0.000
yy 18.949 43.408 0.000
xy 0.000 0.000 22.236
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-39