Bi2I2Se2

MatHub2d-1163-Bi2I2Se2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.81
Free energy (eV) -20.064
Free energy / atom (eV) -3.344

Lattice Parameters (basic)

a, b, c (Å): 10.727 4.320 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 11.188 4.344 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2I2Se2
Property Value
Band gap 1.81 eV
E-fermi -4.254 eV
Vacuum level 1.241 eV
VBM -4.506 eV
CBM -2.692 eV
Work function 5.495 eV
Direct gap No

Density of States (DOS)

Bi2I2Se2



Electronic band structure with SOC (PBE+SOC)

Bi2I2Se2
Property Value
Band gap 1.19 eV
E-fermi -4.151 eV
VBM -4.449 eV
CBM -3.257 eV
Free energy (eV) -21.671
Free energy / atom (eV) -3.612

Vacuum potential

Bi2I2Se2
Property Value
Band gap 1.81 eV
E-fermi -4.254 eV
Vacuum level 1.241 eV
VBM -4.506 eV
CBM -2.692 eV
Work function 5.495 eV

Elastic constant

Cij (N/m) xx yy xy
xx 2.520 1.291 -0.000
yy 1.291 18.841 -0.000
xy -0.000 -0.000 0.851
Phonon mode at Γ point (THz)
-0.051
-0.006
-0.002
-0.001
0.847
1.140
1.275
1.578
1.857
1.895
3.169
3.224
3.356
3.470
4.019
4.366
5.510
5.949

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6727