Sb2Se1Te2

MatHub2d-1041-Sb2Se1Te2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.62
Free energy (eV) -18.981
Free energy / atom (eV) -3.796

Lattice Parameters (basic)

a, b, c (Å): 4.226 4.226 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.235 4.235 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Sb2Se1Te2
Property Value
Band gap 0.62 eV
E-fermi -1.307 eV
Vacuum level 3.459 eV
VBM -1.567 eV
CBM -0.946 eV
Work function 4.765 eV
Direct gap No

Density of States (DOS)

Sb2Se1Te2



Electronic band structure with SOC (PBE+SOC)

Sb2Se1Te2
Property Value
Band gap 0.44 eV
E-fermi -1.302 eV
VBM -1.530 eV
CBM -1.087 eV
Free energy (eV) -19.333
Free energy / atom (eV) -3.867

Vacuum potential

Sb2Se1Te2
Property Value
Band gap 0.62 eV
E-fermi -1.307 eV
Vacuum level 3.459 eV
VBM -1.567 eV
CBM -0.946 eV
Work function 4.765 eV

Elastic constant

Cij (N/m) xx yy xy
xx 64.820 14.629 -0.000
yy 14.629 64.820 -0.000
xy -0.000 -0.000 25.095
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.000
1.261
1.261
1.848
2.456
2.456
3.427
3.427
3.509
3.509
4.028
5.163
5.365

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 64.70 64.62 -5.72 -5.85 -35.80 -34.20
electron -7.62 -8.15 136.81 119.40

Other Properties

Property Value
from where JVASP-8996