As2Te3

MatHub2d-62-As2Te3

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.63
Free energy (eV) -18.773
Free energy / atom (eV) -3.755

Lattice Parameters (basic)

a, b, c (Å): 4.078 4.078 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.074 4.074 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

As2Te3
Property Value
Band gap 0.63 eV
E-fermi -1.216 eV
Vacuum level 3.391 eV
VBM -1.459 eV
CBM -0.832 eV
Work function 4.607 eV
Direct gap No

Density of States (DOS)

As2Te3



Electronic band structure with SOC (PBE+SOC)

As2Te3
Property Value
Band gap 0.56 eV
E-fermi -1.205 eV
VBM -1.448 eV
CBM -0.886 eV
Free energy (eV) -19.128
Free energy / atom (eV) -3.826

Vacuum potential

As2Te3
Property Value
Band gap 0.63 eV
E-fermi -1.216 eV
Vacuum level 3.391 eV
VBM -1.459 eV
CBM -0.832 eV
Work function 4.607 eV

Elastic constant

Cij (N/m) xx yy xy
xx 74.887 16.918 0.000
yy 16.918 74.887 0.000
xy 0.000 0.000 28.984
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
1.571
1.571
1.788
1.788
2.087
3.140
3.140
3.579
3.984
3.984
5.574
6.053

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 74.01 74.15 -3.85 -3.54 -76.81 -91.06
electron -5.39 -6.78 241.03 152.68

Other Properties

Property Value
from where shu-64