Bi2Cl2O2

MatHub2d-1156-Bi2Cl2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.71
Free energy (eV) -28.093
Free energy / atom (eV) -4.682

Lattice Parameters (basic)

a, b, c (Å): 3.958 4.298 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.960 4.303 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2Cl2O2
Property Value
Band gap 2.71 eV
E-fermi -4.466 eV
Vacuum level 2.751 eV
VBM -4.717 eV
CBM -2.009 eV
Work function 7.217 eV
Direct gap No

Density of States (DOS)

Bi2Cl2O2



Electronic band structure with SOC (PBE+SOC)

Bi2Cl2O2
Property Value
Band gap 2.08 eV
E-fermi -4.452 eV
VBM -4.692 eV
CBM -2.613 eV
Free energy (eV) -29.063
Free energy / atom (eV) -4.844

Vacuum potential

Bi2Cl2O2
Property Value
Band gap 2.71 eV
E-fermi -4.466 eV
Vacuum level 2.751 eV
VBM -4.717 eV
CBM -2.009 eV
Work function 7.217 eV

Elastic constant

Cij (N/m) xx yy xy
xx 67.291 22.887 0.000
yy 22.887 48.566 0.000
xy 0.000 0.000 24.462
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-43