Sb2Te3

MatHub2d-1046-Sb2Te3

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.66
Free energy (eV) -18.308
Free energy / atom (eV) -3.662

Lattice Parameters (basic)

a, b, c (Å): 4.308 4.308 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.314 4.314 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Sb2Te3
Property Value
Band gap 0.66 eV
E-fermi -1.094 eV
Vacuum level 3.628 eV
VBM -1.334 eV
CBM -0.669 eV
Work function 4.723 eV
Direct gap No

Density of States (DOS)

Sb2Te3



Electronic band structure with SOC (PBE+SOC)

Sb2Te3
Property Value
Band gap 0.41 eV
E-fermi -1.090 eV
VBM -1.294 eV
CBM -0.885 eV
Free energy (eV) -18.750
Free energy / atom (eV) -3.750

Vacuum potential

Sb2Te3
Property Value
Band gap 0.66 eV
E-fermi -1.094 eV
Vacuum level 3.628 eV
VBM -1.334 eV
CBM -0.669 eV
Work function 4.723 eV

Elastic constant

Cij (N/m) xx yy xy
xx 58.841 14.347 0.000
yy 14.347 58.841 -0.000
xy 0.000 -0.000 22.247
Phonon mode at Γ point (THz)
-0.004
-0.004
0.001
1.335
1.335
1.833
2.210
2.210
2.952
2.952
3.332
3.332
3.359
4.832
5.069

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 57.27 57.45 -2.53 -3.20 -120.37 -75.59
electron -7.51 -7.48 90.99 92.04

Other Properties

Property Value
from where JVASP-27724