Bi2Se2

MatHub2d-125-Bi2Se2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.43
Free energy (eV) -14.718
Free energy / atom (eV) -3.680

Lattice Parameters (basic)

a, b, c (Å): 4.025 4.025 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.029 4.029 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Se2
Property Value
Band gap 0.43 eV
E-fermi -1.598 eV
Vacuum level 2.936 eV
VBM -1.813 eV
CBM -1.381 eV
Work function 4.535 eV
Direct gap No

Density of States (DOS)

Bi2Se2



Electronic band structure with SOC (PBE+SOC)

Bi2Se2
Property Value
Band gap 0.18 eV
E-fermi -1.752 eV
VBM -1.837 eV
CBM -1.655 eV
Free energy (eV) -16.245
Free energy / atom (eV) -4.061

Vacuum potential

Bi2Se2
Property Value
Band gap 0.43 eV
E-fermi -1.598 eV
Vacuum level 2.936 eV
VBM -1.813 eV
CBM -1.381 eV
Work function 4.535 eV

Elastic constant

Cij (N/m) xx yy xy
xx 25.743 9.485 0.000
yy 9.485 25.743 -0.000
xy 0.000 -0.000 8.129
Phonon mode at Γ point (THz)
-0.295
-0.295
-0.006
-0.006
0.001
1.671
2.879
2.879
3.186
3.186
5.119
5.258

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1608