Bi2I2Se2

MatHub2d-1164-Bi2I2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.16
Free energy (eV) -20.316
Free energy / atom (eV) -3.386

Lattice Parameters (basic)

a, b, c (Å): 4.326 5.855 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.326 5.853 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2I2Se2
Property Value
Band gap 1.16 eV
E-fermi -3.453 eV
Vacuum level 2.572 eV
VBM -3.676 eV
CBM -2.511 eV
Work function 6.025 eV
Direct gap No

Density of States (DOS)

Bi2I2Se2



Electronic band structure with SOC (PBE+SOC)

Bi2I2Se2
Property Value
Band gap 0.94 eV
E-fermi -3.383 eV
VBM -3.616 eV
CBM -2.677 eV
Free energy (eV) -21.884
Free energy / atom (eV) -3.647

Vacuum potential

Bi2I2Se2
Property Value
Band gap 1.16 eV
E-fermi -3.453 eV
Vacuum level 2.572 eV
VBM -3.676 eV
CBM -2.511 eV
Work function 6.025 eV

Elastic constant

Cij (N/m) xx yy xy
xx 37.115 5.501 0.000
yy 5.501 55.481 0.000
xy 0.000 0.000 10.517
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-49