Bi2S2

MatHub2d-123-Bi2S2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.65
Free energy (eV) -15.780
Free energy / atom (eV) -3.945

Lattice Parameters (basic)

a, b, c (Å): 3.926 3.926 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.926 3.926 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2S2
Property Value
Band gap 0.65 eV
E-fermi -1.838 eV
Vacuum level 3.079 eV
VBM -2.082 eV
CBM -1.428 eV
Work function 4.917 eV
Direct gap No

Density of States (DOS)

Bi2S2



Electronic band structure with SOC (PBE+SOC)

Bi2S2
Property Value
Band gap 0.28 eV
E-fermi -1.915 eV
VBM -2.050 eV
CBM -1.771 eV
Free energy (eV) -17.188
Free energy / atom (eV) -4.297

Vacuum potential

Bi2S2
Property Value
Band gap 0.65 eV
E-fermi -1.838 eV
Vacuum level 3.079 eV
VBM -2.082 eV
CBM -1.428 eV
Work function 4.917 eV

Elastic constant

Cij (N/m) xx yy xy
xx 29.270 10.586 0.000
yy 10.586 29.270 -0.000
xy 0.000 -0.000 9.342
Phonon mode at Γ point (THz)
-0.015
-0.015
-0.006
0.325
0.325
1.871
4.161
4.161
4.562
4.562
7.491
7.634

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1607