Bi2Te3

MatHub2d-132-Bi2Te3

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.95
Free energy (eV) -18.360
Free energy / atom (eV) -3.672

Lattice Parameters (basic)

a, b, c (Å): 4.425 4.425 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.420 4.420 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Te3
Property Value
Band gap 0.95 eV
E-fermi -1.495 eV
Vacuum level 3.632 eV
VBM -1.778 eV
CBM -0.828 eV
Work function 5.127 eV
Direct gap No

Density of States (DOS)

Bi2Te3



Electronic band structure with SOC (PBE+SOC)

Bi2Te3
Property Value
Band gap 0.28 eV
E-fermi -1.513 eV
VBM -1.657 eV
CBM -1.375 eV
Free energy (eV) -20.034
Free energy / atom (eV) -4.007

Vacuum potential

Bi2Te3
Property Value
Band gap 0.95 eV
E-fermi -1.495 eV
Vacuum level 3.632 eV
VBM -1.778 eV
CBM -0.828 eV
Work function 5.127 eV

Elastic constant

Cij (N/m) xx yy xy
xx 53.465 12.803 0.000
yy 12.803 53.465 0.000
xy 0.000 0.000 20.331
Phonon mode at Γ point (THz)
-0.013
-0.013
-0.002
1.093
1.093
1.580
2.004
2.004
2.934
2.934
3.089
3.089
3.334
4.149
4.243

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 55.19 54.39 -2.36 -2.36 -47.72 -46.94
electron -6.72 -6.48 174.04 184.59

Other Properties

Property Value
from where sz.tsinghua-4