Bi2Br2S2

MatHub2d-1152-Bi2Br2S2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.64
Free energy (eV) -22.612
Free energy / atom (eV) -3.769

Lattice Parameters (basic)

a, b, c (Å): 7.201 4.086 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 7.306 4.128 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2Br2S2
Property Value
Band gap 1.64 eV
E-fermi -4.462 eV
Vacuum level 1.835 eV
VBM -4.728 eV
CBM -3.089 eV
Work function 6.297 eV
Direct gap No

Density of States (DOS)

Bi2Br2S2



Electronic band structure with SOC (PBE+SOC)

Bi2Br2S2
Property Value
Band gap 1.16 eV
E-fermi -4.402 eV
VBM -4.723 eV
CBM -3.561 eV
Free energy (eV) -23.836
Free energy / atom (eV) -3.973

Vacuum potential

Bi2Br2S2
Property Value
Band gap 1.64 eV
E-fermi -4.462 eV
Vacuum level 1.835 eV
VBM -4.728 eV
CBM -3.089 eV
Work function 6.297 eV

Elastic constant

Cij (N/m) xx yy xy
xx 21.277 3.587 -0.000
yy 3.587 29.815 -0.000
xy -0.000 -0.000 6.537
Phonon mode at Γ point (THz)
-0.005
-0.003
-0.001
1.029
1.572
1.780
1.789
1.814
1.901
2.355
3.665
3.952
5.430
5.828
6.146
7.093
7.444
7.507

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6535