Bi2Cl2O2

MatHub2d-1735-Bi2Cl2O2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.73
Free energy (eV) -28.868
Free energy / atom (eV) -4.811

Lattice Parameters (basic)

a, b, c (Å): 3.884 3.884 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.899 3.899 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2Cl2O2
Property Value
Band gap 2.73 eV
E-fermi -4.193 eV
Vacuum level 2.948 eV
VBM -4.527 eV
CBM -1.797 eV
Work function 7.142 eV
Direct gap No

Density of States (DOS)

Bi2Cl2O2



Electronic band structure with SOC (PBE+SOC)

Bi2Cl2O2
Property Value
Band gap 2.50 eV
E-fermi -4.319 eV
VBM -4.558 eV
CBM -2.058 eV
Free energy (eV) -29.831
Free energy / atom (eV) -4.972

Vacuum potential

Bi2Cl2O2
Property Value
Band gap 2.73 eV
E-fermi -4.193 eV
Vacuum level 2.948 eV
VBM -4.527 eV
CBM -1.797 eV
Work function 7.142 eV

Elastic constant

Cij (N/m) xx yy xy
xx 89.895 37.915 0.000
yy 37.915 89.895 0.000
xy 0.000 0.000 39.731
Phonon mode at Γ point (THz)
-0.008
-0.007
-0.007
1.816
1.816
1.950
1.950
2.850
2.850
3.865
4.959
5.389
8.419
8.419
11.365
13.139
13.139
15.313

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6220