Bi2Cl2S2

MatHub2d-1157-Bi2Cl2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.76
Free energy (eV) -23.482
Free energy / atom (eV) -3.914

Lattice Parameters (basic)

a, b, c (Å): 4.097 5.572 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.092 5.572 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2Cl2S2
Property Value
Band gap 1.76 eV
E-fermi -4.306 eV
Vacuum level 2.443 eV
VBM -4.531 eV
CBM -2.770 eV
Work function 6.749 eV
Direct gap No

Density of States (DOS)

Bi2Cl2S2



Electronic band structure with SOC (PBE+SOC)

Bi2Cl2S2
Property Value
Band gap 1.21 eV
E-fermi -4.320 eV
VBM -4.558 eV
CBM -3.344 eV
Free energy (eV) -24.593
Free energy / atom (eV) -4.099

Vacuum potential

Bi2Cl2S2
Property Value
Band gap 1.76 eV
E-fermi -4.306 eV
Vacuum level 2.443 eV
VBM -4.531 eV
CBM -2.770 eV
Work function 6.749 eV

Elastic constant

Cij (N/m) xx yy xy
xx 43.580 8.270 0.000
yy 8.270 60.937 0.000
xy 0.000 0.000 10.872
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-44