Bi2Cl2Se2

MatHub2d-1158-Bi2Cl2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.16
Free energy (eV) -22.229
Free energy / atom (eV) -3.705

Lattice Parameters (basic)

a, b, c (Å): 4.147 5.886 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.149 5.886 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2Cl2Se2
Property Value
Band gap 1.16 eV
E-fermi -4.214 eV
Vacuum level 2.315 eV
VBM -4.473 eV
CBM -3.309 eV
Work function 6.529 eV
Direct gap No

Density of States (DOS)

Bi2Cl2Se2



Electronic band structure with SOC (PBE+SOC)

Bi2Cl2Se2
Property Value
Band gap 0.87 eV
E-fermi -4.200 eV
VBM -4.496 eV
CBM -3.622 eV
Free energy (eV) -23.447
Free energy / atom (eV) -3.908

Vacuum potential

Bi2Cl2Se2
Property Value
Band gap 1.16 eV
E-fermi -4.214 eV
Vacuum level 2.315 eV
VBM -4.473 eV
CBM -3.309 eV
Work function 6.529 eV

Elastic constant

Cij (N/m) xx yy xy
xx 40.428 7.150 0.000
yy 7.150 63.380 0.000
xy 0.000 0.000 9.886
Phonon mode at Γ point (THz)
-0.974
-0.010
-0.006
0.009
0.104
0.675
0.987
1.645
1.733
1.766
1.865
3.835
4.290
4.380
4.524
4.633
6.240
6.379

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-45