Bi2I2S2

MatHub2d-1162-Bi2I2S2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.05
Free energy (eV) -21.215
Free energy / atom (eV) -3.536

Lattice Parameters (basic)

a, b, c (Å): 10.616 4.261 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 11.018 4.279 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2I2S2
Property Value
Band gap 2.05 eV
E-fermi -4.398 eV
Vacuum level 1.255 eV
VBM -4.685 eV
CBM -2.637 eV
Work function 5.653 eV
Direct gap No

Density of States (DOS)

Bi2I2S2



Electronic band structure with SOC (PBE+SOC)

Bi2I2S2
Property Value
Band gap 1.39 eV
E-fermi -4.282 eV
VBM -4.554 eV
CBM -3.168 eV
Free energy (eV) -22.734
Free energy / atom (eV) -3.789

Vacuum potential

Bi2I2S2
Property Value
Band gap 2.05 eV
E-fermi -4.398 eV
Vacuum level 1.255 eV
VBM -4.685 eV
CBM -2.637 eV
Work function 5.653 eV

Elastic constant

Cij (N/m) xx yy xy
xx 2.937 0.743 -0.000
yy 0.743 18.986 -0.000
xy -0.000 -0.000 1.084
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6907