Bi2Te3

MatHub2d-131-Bi2Te3

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.23
Free energy (eV) -17.475
Free energy / atom (eV) -3.495

Lattice Parameters (basic)

a, b, c (Å): 4.367 4.367 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.375 4.375 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Te3
Property Value
Band gap 0.23 eV
E-fermi -0.843 eV
Vacuum level 4.640 eV
VBM -0.964 eV
CBM -0.731 eV
Work function 5.483 eV
Direct gap No

Density of States (DOS)

Bi2Te3



Electronic band structure with SOC (PBE+SOC)

Bi2Te3
Property Value
Band gap 0.00 eV
E-fermi -0.853 eV
VBM -0.853 eV
CBM -0.852 eV
Free energy (eV) -19.335
Free energy / atom (eV) -3.867

Vacuum potential

Bi2Te3
Property Value
Band gap 0.23 eV
E-fermi -0.843 eV
Vacuum level 4.640 eV
VBM -0.964 eV
CBM -0.731 eV
Work function 5.483 eV

Elastic constant

Cij (N/m) xx yy xy
xx 53.185 17.205 -0.000
yy 17.205 53.185 0.000
xy -0.000 0.000 17.990
Phonon mode at Γ point (THz)
-0.009
-0.008
-0.008
0.964
0.964
1.468
2.296
2.296
2.736
2.736
3.156
3.168
3.168
4.080
4.408

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 51.39 51.95 -4.81 -4.62 -22.67 -24.83
electron -6.54 -6.44 61.29 64.06

Other Properties

Property Value
from where JVASP-6994