Bi2I2O2

MatHub2d-1160-Bi2I2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.04
Free energy (eV) -25.920
Free energy / atom (eV) -4.320

Lattice Parameters (basic)

a, b, c (Å): 4.089 4.360 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.091 4.366 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2I2O2
Property Value
Band gap 2.04 eV
E-fermi -2.886 eV
Vacuum level 3.131 eV
VBM -3.151 eV
CBM -1.110 eV
Work function 6.017 eV
Direct gap No

Density of States (DOS)

Bi2I2O2



Electronic band structure with SOC (PBE+SOC)

Bi2I2O2
Property Value
Band gap 1.40 eV
E-fermi -2.599 eV
VBM -2.888 eV
CBM -1.491 eV
Free energy (eV) -27.261
Free energy / atom (eV) -4.544

Vacuum potential

Bi2I2O2
Property Value
Band gap 2.04 eV
E-fermi -2.886 eV
Vacuum level 3.131 eV
VBM -3.151 eV
CBM -1.110 eV
Work function 6.017 eV

Elastic constant

Cij (N/m) xx yy xy
xx 62.946 15.523 0.000
yy 15.523 45.074 0.000
xy 0.000 0.000 21.509
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-47