Sb2Se2Te1

MatHub2d-1042-Sb2Se2Te1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.65
Free energy (eV) -19.519
Free energy / atom (eV) -3.904

Lattice Parameters (basic)

a, b, c (Å): 4.144 4.144 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.152 4.152 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Sb2Se2Te1
Property Value
Band gap 0.65 eV
E-fermi -1.668 eV
Vacuum level 3.673 eV
VBM -1.935 eV
CBM -1.284 eV
Work function 5.341 eV
Direct gap No

Density of States (DOS)

Sb2Se2Te1



Electronic band structure with SOC (PBE+SOC)

Sb2Se2Te1
Property Value
Band gap 0.49 eV
E-fermi -1.637 eV
VBM -1.868 eV
CBM -1.376 eV
Free energy (eV) -19.778
Free energy / atom (eV) -3.956

Vacuum potential

Sb2Se2Te1
Property Value
Band gap 0.65 eV
E-fermi -1.668 eV
Vacuum level 3.673 eV
VBM -1.935 eV
CBM -1.284 eV
Work function 5.341 eV

Elastic constant

Cij (N/m) xx yy xy
xx 66.941 17.048 0.000
yy 17.048 66.941 0.000
xy 0.000 0.000 24.947
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.002
1.322
1.322
2.054
2.363
2.363
3.485
3.485
3.820
3.820
4.272
5.441
5.681

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 66.16 66.21 -3.17 -4.35 -86.27 -45.86
electron -8.83 -8.96 93.92 91.28

Other Properties

Property Value
from where JVASP-13509