Bi2I2O2

MatHub2d-1736-Bi2I2O2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.51
Free energy (eV) -26.553
Free energy / atom (eV) -4.425

Lattice Parameters (basic)

a, b, c (Å): 4.020 4.020 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.030 4.030 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2I2O2
Property Value
Band gap 1.51 eV
E-fermi -2.622 eV
Vacuum level 3.401 eV
VBM -2.850 eV
CBM -1.341 eV
Work function 6.022 eV
Direct gap No

Density of States (DOS)

Bi2I2O2



Electronic band structure with SOC (PBE+SOC)

Bi2I2O2
Property Value
Band gap 1.23 eV
E-fermi -2.471 eV
VBM -2.758 eV
CBM -1.528 eV
Free energy (eV) -27.818
Free energy / atom (eV) -4.636

Vacuum potential

Bi2I2O2
Property Value
Band gap 1.51 eV
E-fermi -2.622 eV
Vacuum level 3.401 eV
VBM -2.850 eV
CBM -1.341 eV
Work function 6.022 eV

Elastic constant

Cij (N/m) xx yy xy
xx 85.326 30.107 0.000
yy 30.107 85.326 0.000
xy 0.000 0.000 35.530
Phonon mode at Γ point (THz)
-0.015
-0.015
-0.002
1.227
1.227
1.306
1.306
1.857
1.857
2.264
3.012
4.414
7.086
7.086
10.266
11.497
11.497
13.859

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6214