Bi2Br2S2

MatHub2d-1153-Bi2Br2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.74
Free energy (eV) -22.528
Free energy / atom (eV) -3.755

Lattice Parameters (basic)

a, b, c (Å): 4.158 5.563 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.159 5.564 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2Br2S2
Property Value
Band gap 1.74 eV
E-fermi -4.106 eV
Vacuum level 2.430 eV
VBM -4.323 eV
CBM -2.585 eV
Work function 6.536 eV
Direct gap No

Density of States (DOS)

Bi2Br2S2



Electronic band structure with SOC (PBE+SOC)

Bi2Br2S2
Property Value
Band gap 1.21 eV
E-fermi -4.043 eV
VBM -4.311 eV
CBM -3.097 eV
Free energy (eV) -23.728
Free energy / atom (eV) -3.955

Vacuum potential

Bi2Br2S2
Property Value
Band gap 1.74 eV
E-fermi -4.106 eV
Vacuum level 2.430 eV
VBM -4.323 eV
CBM -2.585 eV
Work function 6.536 eV

Elastic constant

Cij (N/m) xx yy xy
xx 43.536 12.927 0.000
yy 12.927 65.577 0.000
xy 0.000 0.000 12.087
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-40