Bi2Se3

MatHub2d-127-Bi2Se3

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.88
Free energy (eV) -20.223
Free energy / atom (eV) -4.045

Lattice Parameters (basic)

a, b, c (Å): 4.166 4.166 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.184 4.184 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Se3
Property Value
Band gap 0.88 eV
E-fermi -2.477 eV
Vacuum level 3.184 eV
VBM -2.783 eV
CBM -1.904 eV
Work function 5.661 eV
Direct gap No

Density of States (DOS)

Bi2Se3



Electronic band structure with SOC (PBE+SOC)

Bi2Se3
Property Value
Band gap 0.47 eV
E-fermi -2.535 eV
VBM -2.746 eV
CBM -2.275 eV
Free energy (eV) -21.545
Free energy / atom (eV) -4.309

Vacuum potential

Bi2Se3
Property Value
Band gap 0.88 eV
E-fermi -2.477 eV
Vacuum level 3.184 eV
VBM -2.783 eV
CBM -1.904 eV
Work function 5.661 eV

Elastic constant

Cij (N/m) xx yy xy
xx 64.549 17.152 0.000
yy 17.152 64.549 0.000
xy 0.000 0.000 23.698
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.002
1.120
1.120
1.921
2.259
2.259
3.793
3.793
3.864
3.864
4.515
5.139
5.250

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 64.18 64.51 -1.77 -2.42 -101.75 -54.63
electron -6.40 -6.63 407.42 380.70

Other Properties

Property Value
from where shu-2