Bi2Se2Te1

MatHub2d-126-Bi2Se2Te1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.91
Free energy (eV) -19.624
Free energy / atom (eV) -3.925

Lattice Parameters (basic)

a, b, c (Å): 4.258 4.258 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.264 4.264 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Se2Te1
Property Value
Band gap 0.91 eV
E-fermi -2.104 eV
Vacuum level 3.687 eV
VBM -2.402 eV
CBM -1.492 eV
Work function 5.792 eV
Direct gap No

Density of States (DOS)

Bi2Se2Te1



Electronic band structure with SOC (PBE+SOC)

Bi2Se2Te1
Property Value
Band gap 0.39 eV
E-fermi -2.068 eV
VBM -2.264 eV
CBM -1.870 eV
Free energy (eV) -21.070
Free energy / atom (eV) -4.214

Vacuum potential

Bi2Se2Te1
Property Value
Band gap 0.91 eV
E-fermi -2.104 eV
Vacuum level 3.687 eV
VBM -2.402 eV
CBM -1.492 eV
Work function 5.792 eV

Elastic constant

Cij (N/m) xx yy xy
xx 61.730 15.247 -0.000
yy 15.247 61.730 0.000
xy -0.000 0.000 23.242
Phonon mode at Γ point (THz)
-0.015
-0.015
-0.007
1.050
1.050
1.749
2.227
2.227
3.256
3.256
3.789
3.789
4.196
4.676
4.924

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6826